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

• ChemBase编号: 593055
• 分子式: C17H15N7O2
• 平均质量: 349.3467
• 单一同位素质量: 349.12872276
• SMILES: c1(c2c(c(nc(c3cc([nH]n3)C(=O)O)c2)N)C#N)c(n(nc1)C)C1CC1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C1CC1)C)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C17H15N7O2/c1-24-15(8-2-3-8)11(7-20-24)9-4-12(21-16(19)10(9)6-18)13-5-14(17(25)26)23-22-13/h4-5,7-8H,2-3H2,1H3,(H2,19,21)(H,22,23)(H,25,26)
• InChIKey: MKZISPLMHIWYEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4956117
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.63251597
• LogD (pH = 7.4): -2.0035565
• Log P: 1.2142156
• 摩尔折射率: 106.2326 cm^3
• 极化性: 36.7502 Å^3
• 极化表面积: 146.5 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: 6
• 质子供体: 3
• Log P: 1.73
• LOG S: -3.49
• 极化表面积: 146.5 Å^2
• 可自由旋转的化学键: 4