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

• ChemBase编号: 840114
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C15H20N4OS/c1-8(2)15-17-9(3)13(21-15)14(20)18-11-4-5-12-10(6-11)7-16-19-12/h7-8,11H,4-6H2,1-3H3,(H,16,19)(H,18,20)
• InChIKey: QKQBTCFVWNAGIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.234127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9622154
• LogD (pH = 7.4): 1.9623848
• Log P: 1.9623876
• 摩尔折射率: 83.9265 cm^3
• 极化性: 31.227364 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.0
• LOG S: -3.12
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3