2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide

• ChemBase编号: 405038
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C15H20N4OS/c1-10-17-11(9-21-10)8-15(20)16-7-6-14-12-4-2-3-5-13(12)18-19-14/h9H,2-8H2,1H3,(H,16,20)(H,18,19)
• InChIKey: LRGYSJMYKOLFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.06863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.527985
• LogD (pH = 7.4): 1.5301954
• Log P: 1.5302235
• 摩尔折射率: 83.4629 cm^3
• 极化性: 31.347017 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.53
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5