4-{[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 487185
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n[nH]c1)C(=O)O)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H19N5O2/c27-21(28)19-14(10-22-24-19)11-26-9-8-18-17(12-26)20(25-23-18)16-7-3-5-13-4-1-2-6-15(13)16/h1-7,10H,8-9,11-12H2,(H,22,24)(H,23,25)(H,27,28)
• InChIKey: QNDYNVGKJRLOCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.12004
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.31883296
• LogD (pH = 7.4): 0.11682569
• Log P: 0.31809852
• 摩尔折射率: 107.9842 cm^3
• 极化性: 42.425907 Å^3
• 极化表面积: 97.9 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: 3
• Log P: 2.31
• LOG S: -3.9
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4