N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 547336
• 分子式: C27H37N7O2
• 平均质量: 491.62838
• 单一同位素质量: 491.30087346
• SMILES: c12c(nn(c1CCN(C2)Cc1n(c2ncccc2)ccc1)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1cccn1c1ccccn1)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C27H37N7O2/c1-3-32-13-6-8-21(32)18-29-27(35)26-23-20-31(15-11-24(23)34(30-26)16-17-36-2)19-22-9-7-14-33(22)25-10-4-5-12-28-25/h4-5,7,9-10,12,14,21H,3,6,8,11,13,15-20H2,1-2H3,(H,29,35)
• InChIKey: WEHVDWZZLQFCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-(2-methoxyethyl)-5-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.089658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7823905
• LogD (pH = 7.4): 1.1699107
• Log P: 2.310677
• 摩尔折射率: 163.8262 cm^3
• 极化性: 53.88956 Å^3
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.23
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 8