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

• ChemBase编号: 712514
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c1(c(nn(c1C)CCC(=O)O)C)c1nc(c(c(c1)c1c(OC)cccc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccccc1OC)c1c(C)nn(c1C)CCC(=O)O
• InChI: InChI=1S/C21H21N5O3/c1-12-20(13(2)26(25-12)9-8-19(27)28)17-10-15(16(11-22)21(23)24-17)14-6-4-5-7-18(14)29-3/h4-7,10H,8-9H2,1-3H3,(H2,23,24)(H,27,28)
• InChIKey: OPODLSWGOQNLRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.188077
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0086044
• LogD (pH = 7.4): -0.69137096
• Log P: 2.1031988
• 摩尔折射率: 120.4288 cm^3
• 极化性: 43.194954 Å^3
• 极化表面积: 127.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.62
• 极化表面积: 127.05 Å^2
• 可自由旋转的化学键: 6