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

• ChemBase编号: 467663
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c1(c2nc(c(c(c2C)c2ccc(C(=O)O)cc2)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)C(=O)O)C)c1cnn(c1)C
• InChI: InChI=1S/C18H15N5O2/c1-10-15(11-3-5-12(6-4-11)18(24)25)14(7-19)17(20)22-16(10)13-8-21-23(2)9-13/h3-6,8-9H,1-2H3,(H2,20,22)(H,24,25)
• InChIKey: LQQZTWIXRRKFNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.030286
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1538137
• LogD (pH = 7.4): -0.49812242
• Log P: 2.4905596
• 摩尔折射率: 105.7378 cm^3
• 极化性: 36.968987 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: 3.01
• LOG S: -4.47
• 极化表面积: 117.82 Å^2
• 可自由旋转的化学键: 3