3-[6-amino-5-cyano-4-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]benzoic acid

• ChemBase编号: 673368
• 分子式: C17H13N5O2
• 平均质量: 319.31742
• 单一同位素质量: 319.10692468
• SMILES: c1(c(c2cn(nc2)C)cc(nc1N)c1cc(C(=O)O)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H13N5O2/c1-22-9-12(8-20-22)13-6-15(21-16(19)14(13)7-18)10-3-2-4-11(5-10)17(23)24/h2-6,8-9H,1H3,(H2,19,21)(H,23,24)
• InChIKey: AYZQCCTUYPDYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-amino-5-cyano-4-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]benzoic acid
• IUPAC传统名: 3-[6-amino-5-cyano-4-(1-methylpyrazol-4-yl)pyridin-2-yl]benzoic acid
• 别名: 3-[6-amino-5-cyano-4-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9690773
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5912681
• LogD (pH = 7.4): -1.0405619
• Log P: 2.0068562
• 摩尔折射率: 100.6966 cm^3
• 极化性: 35.202427 Å^3
• 极化表面积: 117.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.04
• 极化表面积: 117.82 Å^2
• 可自由旋转的化学键: 3