N-(1-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 841700
• Molecular Formular: C24H21FN6O4
• Molecular Mass: 476.4597432
• Monoisotopic Mass: 476.1608314
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Cn2ncc(c2)NC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H21FN6O4/c25-15-4-5-17-18(9-15)29-23(28-17)19-2-1-7-31(19)22(32)12-30-11-16(10-26-30)27-24(33)14-3-6-20-21(8-14)35-13-34-20/h3-6,8-11,19H,1-2,7,12-13H2,(H,27,33)(H,28,29)
• InChIKey: MNTHQNUPBQYYME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(1-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(1-{2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.463517
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9697351
• LogD (pH = 7.4): 2.0773597
• Log P: 2.0789704
• Molar Refractivity: 134.3148 cm^3
• Polarizability: 47.369907 Å^3
• Polar Surface Area: 114.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.91
• LOG S: -5.53
• Polar Surface Area: 114.37 Å^2
• Rotatable Bonds: 5