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

• ChemBase编号: 400530
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c([nH]nc2CCN(C(=O)c2[nH]c3c(c2CC)cccc3)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)C(=O)c1[nH]c2c(c1CC)cccc2
• InChI: InChI=1S/C19H21N5O2/c1-3-11-12-6-4-5-7-14(12)21-17(11)19(26)24-9-8-15-13(10-24)16(23-22-15)18(25)20-2/h4-7,21H,3,8-10H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: RUNREABSPGYYQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.653473
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3403744
• LogD (pH = 7.4): 1.3176938
• Log P: 1.340678
• 摩尔折射率: 100.4204 cm^3
• 极化性: 37.850155 Å^3
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.3
• LOG S: -3.73
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 3