4-{[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 504405
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n[nH]c1)C(=O)O)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N5O4/c24-18(25)17-11(6-19-21-17)7-23-4-3-13-12(8-23)16(22-20-13)10-1-2-14-15(5-10)27-9-26-14/h1-2,5-6H,3-4,7-9H2,(H,19,21)(H,20,22)(H,24,25)
• InChIKey: NNCCPTZVELIPLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2H-1,3-benzodioxol-5-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-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[3-(1,3-benzodioxol-5-yl)-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: 3.127215
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0474426
• LogD (pH = 7.4): -1.2493783
• Log P: -1.0482447
• 摩尔折射率: 97.3009 cm^3
• 极化性: 37.395912 Å^3
• 极化表面积: 116.36 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: 7
• 质子供体: 3
• Log P: 0.94
• LOG S: -2.68
• 极化表面积: 116.36 Å^2
• 可自由旋转的化学键: 4