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

• ChemBase编号: 613789
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2c([nH]cc2)cc1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)cc[nH]2)CC1CC1
• InChI: InChI=1S/C22H25N5O2/c1-2-23-21(28)20-17-13-26(10-8-19(17)27(25-20)12-14-3-4-14)22(29)16-5-6-18-15(11-16)7-9-24-18/h5-7,9,11,14,24H,2-4,8,10,12-13H2,1H3,(H,23,28)
• InChIKey: KOEQGPLCWGKBHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.996416
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8510728
• LogD (pH = 7.4): 1.8510734
• Log P: 1.8510735
• 摩尔折射率: 123.1235 cm^3
• 极化性: 42.63655 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -5.99
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4