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

• ChemBase编号: 841029
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1[nH]c2c(c1)cccc2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)Cc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H27N5O2/c1-25-19-8-10-26(13-16-12-15-6-3-4-7-18(15)23-16)14-17(19)20(24-25)21(27)22-9-5-11-28-2/h3-4,6-7,12,23H,5,8-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: FNZITAUOOMRFBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-2-ylmethyl)-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1H-indol-2-ylmethyl)-N-(3-methoxypropyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-indol-2-ylmethyl)-N-(3-methoxypropyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.10742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.118507475
• LogD (pH = 7.4): 1.1720295
• Log P: 1.2900779
• 摩尔折射率: 121.8902 cm^3
• 极化性: 42.67108 Å^3
• 极化表面积: 75.18 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: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -4.56
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 6