N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 565341
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c12nc(sc1CCCC2NC(=O)c1cn(nc1)C(C)C)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C15H20N4OS/c1-9(2)19-8-11(7-16-19)15(20)18-12-5-4-6-13-14(12)17-10(3)21-13/h7-9,12H,4-6H2,1-3H3,(H,18,20)
• InChIKey: VVOOBCBHMFHAOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.323603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1073287
• LogD (pH = 7.4): 2.1099946
• Log P: 2.1100292
• 摩尔折射率: 94.0384 cm^3
• 极化性: 31.140802 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.94
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3