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

• ChemBase编号: 438337
• 分子式: C25H28N6O2
• 平均质量: 444.52882
• 单一同位素质量: 444.22737417
• SMILES: c12c(nn(c1CCN(C2)Cc1[nH]c2c(c1)cccc2)CCOC)C(=O)NCc1cnccc1
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1cc2c([nH]1)cccc2)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H28N6O2/c1-33-12-11-31-23-8-10-30(16-20-13-19-6-2-3-7-22(19)28-20)17-21(23)24(29-31)25(32)27-15-18-5-4-9-26-14-18/h2-7,9,13-14,28H,8,10-12,15-17H2,1H3,(H,27,32)
• InChIKey: JOPVFYQLCWFURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-2-ylmethyl)-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-indol-2-ylmethyl)-1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-indol-2-ylmethyl)-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: 14.006332
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3005695
• LogD (pH = 7.4): 1.628596
• Log P: 1.7369189
• 摩尔折射率: 139.4805 cm^3
• 极化性: 49.523544 Å^3
• 极化表面积: 88.07 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: 2
• Log P: 1.58
• LOG S: -5.12
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7