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

• ChemBase编号: 497495
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)OC)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCc2c(C1)c(nn2Cc1cccc(c1)OC)C(=O)NC1CC1
• InChI: InChI=1S/C26H30N4O3/c1-32-21-10-6-18(7-11-21)15-29-13-12-24-23(17-29)25(26(31)27-20-8-9-20)28-30(24)16-19-4-3-5-22(14-19)33-2/h3-7,10-11,14,20H,8-9,12-13,15-17H2,1-2H3,(H,27,31)
• InChIKey: OSKCNPALQIMSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-1-(3-methoxybenzyl)-5-(4-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7112347
• LogD (pH = 7.4): 3.0116427
• Log P: 3.1330256
• 摩尔折射率: 139.7675 cm^3
• 极化性: 48.83515 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.17
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6