2-{5-[6-amino-5-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyridin-2-yl]thiophen-3-yl}acetic acid

• ChemBase编号: 697262
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c1(c2c(c(nc(c3scc(c3)CC(=O)O)c2)N)C#N)c(nn(c1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(nc1C)CC)c1scc(c1)CC(=O)O
• InChI: InChI=1S/C18H17N5O2S/c1-3-23-8-14(10(2)22-23)12-6-15(21-18(20)13(12)7-19)16-4-11(9-26-16)5-17(24)25/h4,6,8-9H,3,5H2,1-2H3,(H2,20,21)(H,24,25)
• InChIKey: JKXDXZFDMREPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[6-amino-5-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyridin-2-yl]thiophen-3-yl}acetic acid
• IUPAC传统名: {5-[6-amino-5-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)pyridin-2-yl]thiophen-3-yl}acetic acid
• 别名: {5-[6-amino-5-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-3-thienyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.1685123
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0208195
• LogD (pH = 7.4): -0.6788636
• Log P: 2.2157927
• 摩尔折射率: 110.978 cm^3
• 极化性: 39.333584 Å^3
• 极化表面积: 117.82 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: 5
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.21
• 极化表面积: 117.82 Å^2
• 可自由旋转的化学键: 5