5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 668918
• 分子式: C26H27ClN4O4
• 平均质量: 494.96998
• 单一同位素质量: 494.17208304
• SMILES: c12c(nn(c1CCN(C2)Cc1c(cc2c(c1)OCO2)Cl)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1cc2OCOc2cc1Cl)C(=O)NC1CC1
• InChI: InChI=1S/C26H27ClN4O4/c1-33-19-4-2-3-16(9-19)12-31-22-7-8-30(13-17-10-23-24(11-21(17)27)35-15-34-23)14-20(22)25(29-31)26(32)28-18-5-6-18/h2-4,9-11,18H,5-8,12-15H2,1H3,(H,28,32)
• InChIKey: IYKYMZGIFVNXSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.213328
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9264882
• LogD (pH = 7.4): 3.5023682
• Log P: 3.517975
• 摩尔折射率: 143.876 cm^3
• 极化性: 50.6893 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.22
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 6