4-chloro-N,1,5-trimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 661198
• 分子式: C15H15ClN4OS2
• 平均质量: 366.8888
• 单一同位素质量: 366.0375808
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c(c1Cl)C)C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C15H15ClN4OS2/c1-9-12(16)13(18-20(9)3)15(21)19(2)7-10-8-23-14(17-10)11-5-4-6-22-11/h4-6,8H,7H2,1-3H3
• InChIKey: VEKKAACLHFAXJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,1,5-trimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N,1,5-trimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyrazole-3-carboxamide
• 别名: 4-chloro-N,1,5-trimethyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1551838
• LogD (pH = 7.4): 3.1552103
• Log P: 3.1552107
• 摩尔折射率: 114.706 cm^3
• 极化性: 35.501472 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.01
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4