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

• ChemBase编号: 749341
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n[nH]c1)C(=O)O)C1CC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C14H17N5O2/c20-14(21)13-9(5-15-17-13)6-19-4-3-11-10(7-19)12(18-16-11)8-1-2-8/h5,8H,1-4,6-7H2,(H,15,17)(H,16,18)(H,20,21)
• InChIKey: UTMVSSHCELUYSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-[(3-cyclopropyl-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: 3.243884
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7940538
• LogD (pH = 7.4): -1.9745357
• Log P: -1.7964363
• 摩尔折射率: 78.7605 cm^3
• 极化性: 28.728193 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: 0.22
• LOG S: -2.79
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4