N,1-dimethyl-3-propyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 743571
• 分子式: C17H20N4OS2
• 平均质量: 360.4969
• 单一同位素质量: 360.10785328
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(Cc1csc(n1)c1cccs1)C)C
• InChI: InChI=1S/C17H20N4OS2/c1-4-6-12-9-14(21(3)19-12)17(22)20(2)10-13-11-24-16(18-13)15-7-5-8-23-15/h5,7-9,11H,4,6,10H2,1-3H3
• InChIKey: SSBPXVWZGGWYGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.162115
• LogD (pH = 7.4): 3.1622288
• Log P: 3.1622303
• 摩尔折射率: 118.8204 cm^3
• 极化性: 37.206703 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.63
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6