N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 613146
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCCc1nc(c(s1)C)C
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCCCc1sc(c(n1)C)C)C
• InChI: InChI=1S/C17H26N4OS/c1-11(2)9-14-10-15(21(5)20-14)17(22)18-8-6-7-16-19-12(3)13(4)23-16/h10-11H,6-9H2,1-5H3,(H,18,22)
• InChIKey: PYQSGHHMHNPOJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.44285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7169292
• LogD (pH = 7.4): 2.7182376
• Log P: 2.7182543
• 摩尔折射率: 105.4322 cm^3
• 极化性: 35.45297 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.04
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7