6-chloro-2-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 776399
• Molecular Formular: C18H20ClN5O
• Molecular Mass: 357.8373
• Monoisotopic Mass: 357.13563797
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)C1N(C(=O)c2cn(nc2)C(C)C)CCC1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C18H20ClN5O/c1-11(2)24-10-12(9-20-24)18(25)23-7-3-4-16(23)17-21-14-6-5-13(19)8-15(14)22-17/h5-6,8-11,16H,3-4,7H2,1-2H3,(H,21,22)
• InChIKey: MNDXVIAVOUVWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-[1-(1-isopropylpyrazole-4-carbonyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• Synonyms: 6-chloro-2-{1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.028545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6823971
• LogD (pH = 7.4): 2.7767282
• Log P: 2.7781775
• Molar Refractivity: 107.9418 cm^3
• Polarizability: 37.834827 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -3.07
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3