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

• ChemBase编号: 758064
• 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(c1C)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(C)nn(c1C)C)c1scc(c1)CC(=O)O
• InChI: InChI=1S/C18H17N5O2S/c1-9-17(10(2)23(3)22-9)12-6-14(21-18(20)13(12)7-19)15-4-11(8-26-15)5-16(24)25/h4,6,8H,5H2,1-3H3,(H2,20,21)(H,24,25)
• InChIKey: BDMDNPFGSKRCIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.208825
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.86508065
• LogD (pH = 7.4): -0.83386904
• Log P: 1.9397154
• 摩尔折射率: 111.3791 cm^3
• 极化性: 39.25435 Å^3
• 极化表面积: 117.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.15
• 极化表面积: 117.82 Å^2
• 可自由旋转的化学键: 4