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

• ChemBase编号: 786953
• 分子式: C19H16FN5O2
• 平均质量: 365.3610432
• 单一同位素质量: 365.128803
• SMILES: n1(nc(c(c1C)c1nc(c(c(c1)c1cc(F)ccc1)C#N)N)C)CC(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)F)c1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C19H16FN5O2/c1-10-18(11(2)25(24-10)9-17(26)27)16-7-14(15(8-21)19(22)23-16)12-4-3-5-13(20)6-12/h3-7H,9H2,1-2H3,(H2,22,23)(H,26,27)
• InChIKey: GVLDZXBVFFACOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.610227
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.42507702
• LogD (pH = 7.4): -0.94417226
• Log P: 2.0688045
• 摩尔折射率: 109.4826 cm^3
• 极化性: 38.484097 Å^3
• 极化表面积: 117.82 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: 5
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.59
• 极化表面积: 117.82 Å^2
• 可自由旋转的化学键: 4