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

• ChemBase编号: 426015
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(C(=O)O)cccn1)C1CCC1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C17H20N4O2/c22-17(23)12-5-2-7-18-15(12)10-21-8-6-14-13(9-21)16(20-19-14)11-3-1-4-11/h2,5,7,11H,1,3-4,6,8-10H2,(H,19,20)(H,22,23)
• InChIKey: AFYUVYLFADDRFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6797328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1099105
• LogD (pH = 7.4): -1.4760929
• Log P: -1.1155305
• 摩尔折射率: 87.367 cm^3
• 极化性: 32.807625 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.53
• LOG S: -2.78
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4