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

• ChemBase ID: 403722
• Molecular Formular: C24H24N4O5
• Molecular Mass: 448.47116
• Monoisotopic Mass: 448.17466989
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)c2cc3c(OCO3)cc2)C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H24N4O5/c1-31-20-7-3-2-5-18(20)19-6-4-10-28(19)23(29)14-27-13-17(12-25-27)26-24(30)16-8-9-21-22(11-16)33-15-32-21/h2-3,5,7-9,11-13,19H,4,6,10,14-15H2,1H3,(H,26,30)
• InChIKey: ZJUABLHWFGZRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.531359
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2669663
• LogD (pH = 7.4): 2.2669828
• Log P: 2.2669833
• Molar Refractivity: 132.249 cm^3
• Polarizability: 45.888657 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.18
• LOG S: -4.69
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 5