N,5-dimethyl-1-propyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 336990
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(C(=O)N(C(c2scnc2)C)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(C(c1cncs1)C)C
• InChI: InChI=1S/C14H20N4OS/c1-5-6-18-10(2)12(7-16-18)14(19)17(4)11(3)13-8-15-9-20-13/h7-9,11H,5-6H2,1-4H3
• InChIKey: HKLSAFCKRGUCDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.71016
• LogD (pH = 7.4): 1.710269
• Log P: 1.7102703
• 摩尔折射率: 92.2794 cm^3
• 极化性: 30.107733 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 0.67
• LOG S: -1.91
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5