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

• ChemBase编号: 559052
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c12c(nn(c1CCN(C(=O)c1n(c3c(c1)cccc3)C)C2)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C18H18N4O3/c1-20-13-6-4-3-5-11(13)9-15(20)17(23)22-8-7-14-12(10-22)16(18(24)25)19-21(14)2/h3-6,9H,7-8,10H2,1-2H3,(H,24,25)
• InChIKey: MYILTDLSNKUNSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.132624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90024996
• LogD (pH = 7.4): -2.016023
• Log P: 1.440632
• 摩尔折射率: 104.4882 cm^3
• 极化性: 35.433258 Å^3
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.72
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 2