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

• ChemBase编号: 414491
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c1(c2nc(c(c(c2)c2ccc(C(=O)O)cc2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)C(=O)O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C18H15N5O2/c1-9-16(10(2)23-22-9)15-7-13(14(8-19)17(20)21-15)11-3-5-12(6-4-11)18(24)25/h3-7H,1-2H3,(H2,20,21)(H,22,23)(H,24,25)
• InChIKey: HYVGWXCOFBWWNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.055723
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.84747183
• LogD (pH = 7.4): -0.80387884
• Log P: 2.006252
• 摩尔折射率: 95.2218 cm^3
• 极化性: 36.968517 Å^3
• 极化表面积: 128.68 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: 3
• Log P: 3.62
• LOG S: -4.99
• 极化表面积: 128.68 Å^2
• 可自由旋转的化学键: 3