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

• ChemBase编号: 611789
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12c(nn(c1CCN(C2)Cc1[nH]c2c(c1)cccc2)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1cc2c([nH]1)cccc2)CC1CC1
• InChI: InChI=1S/C22H27N5O/c1-2-23-22(28)21-18-14-26(10-9-20(18)27(25-21)12-15-7-8-15)13-17-11-16-5-3-4-6-19(16)24-17/h3-6,11,15,24H,2,7-10,12-14H2,1H3,(H,23,28)
• InChIKey: YYVBIGFGSJLUEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0491024
• LogD (pH = 7.4): 2.3068109
• Log P: 2.414479
• 摩尔折射率: 122.6719 cm^3
• 极化性: 43.100777 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -5.27
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5