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

• ChemBase编号: 670537
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(c1nc2c(s1)CCCC2)C
• Canonical SMILES: CC(c1nc2c(s1)CCCC2)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C17H24N4OS/c1-10(2)13-9-14(21(4)20-13)16(22)18-11(3)17-19-12-7-5-6-8-15(12)23-17/h9-11H,5-8H2,1-4H3,(H,18,22)
• InChIKey: GDIKIOQFZIQCHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2536914
• LogD (pH = 7.4): 3.2541163
• Log P: 3.2541218
• 摩尔折射率: 103.2453 cm^3
• 极化性: 34.732704 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.01
• LOG S: -4.19
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4