5-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 721944
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(nn(c1CCN(C2)Cc1c(n2nccc2)c(cc(c1)C)C)C)C(=O)O
• Canonical SMILES: Cc1cc(CN2CCc3c(C2)c(nn3C)C(=O)O)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C20H23N5O2/c1-13-9-14(2)19(25-7-4-6-21-25)15(10-13)11-24-8-5-17-16(12-24)18(20(26)27)22-23(17)3/h4,6-7,9-10H,5,8,11-12H2,1-3H3,(H,26,27)
• InChIKey: LOQCNTIMYIAKPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1027124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22916658
• LogD (pH = 7.4): 0.012442618
• Log P: 0.22885744
• 摩尔折射率: 116.7425 cm^3
• 极化性: 39.512024 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.35
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4