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

• ChemBase编号: 734264
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(c(nn(c1C)CCC(=O)O)C)c1nc(c(c(c1)c1cnccc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1c(C)nn(c1C)CCC(=O)O
• InChI: InChI=1S/C19H18N6O2/c1-11-18(12(2)25(24-11)7-5-17(26)27)16-8-14(13-4-3-6-22-10-13)15(9-20)19(21)23-16/h3-4,6,8,10H,5,7H2,1-2H3,(H2,21,23)(H,26,27)
• InChIKey: SWBZHUIJOKQQBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.048433
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.029314594
• LogD (pH = 7.4): -1.7069119
• Log P: 0.55644596
• 摩尔折射率: 111.8087 cm^3
• 极化性: 39.778416 Å^3
• 极化表面积: 130.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.6
• 极化表面积: 130.71 Å^2
• 可自由旋转的化学键: 5