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

• ChemBase编号: 688930
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(c(nn(c1C)CCC(=O)O)C)c1nc(c(c(c2cn(nc2)C)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C)c1c(C)nn(c1C)CCC(=O)O
• InChI: InChI=1S/C18H19N7O2/c1-10-17(11(2)25(23-10)5-4-16(26)27)15-6-13(12-8-21-24(3)9-12)14(7-19)18(20)22-15/h6,8-9H,4-5H2,1-3H3,(H2,20,22)(H,26,27)
• InChIKey: GMXLTUFNHKNESI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.18335
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.4120027
• LogD (pH = 7.4): -2.1100297
• Log P: 0.6844997
• 摩尔折射率: 122.869 cm^3
• 极化性: 39.248688 Å^3
• 极化表面积: 135.64 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.14
• 极化表面积: 135.64 Å^2
• 可自由旋转的化学键: 5