5-(1H-indole-2-carbonyl)-1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 481519
• 分子式: C25H26N6O3
• 平均质量: 458.51234
• 单一同位素质量: 458.20663872
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c1)cccc3)C2)CCOC)C(=O)NCc1cnccc1
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1cc2c([nH]1)cccc2)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H26N6O3/c1-34-12-11-31-22-8-10-30(25(33)21-13-18-6-2-3-7-20(18)28-21)16-19(22)23(29-31)24(32)27-15-17-5-4-9-26-14-17/h2-7,9,13-14,28H,8,10-12,15-16H2,1H3,(H,27,32)
• InChIKey: VBNKTBWIPICWOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indole-2-carbonyl)-1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1H-indole-2-carbonyl)-1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-indol-2-ylcarbonyl)-1-(2-methoxyethyl)-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.310531
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0209864
• LogD (pH = 7.4): 1.0924963
• Log P: 1.0935146
• 摩尔折射率: 139.8096 cm^3
• 极化性: 49.07824 Å^3
• 极化表面积: 105.14 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: 6
• 质子供体: 2
• Log P: 1.04
• LOG S: -6.23
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 6