N-cyclopropyl-2-(thiophen-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 515274
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nc(sc1)c1sccc1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1csc(n1)c1cccs1
• InChI: InChI=1S/C18H20N4OS2/c1-11-14(12(2)21(3)20-11)9-22(13-6-7-13)18(23)15-10-25-17(19-15)16-5-4-8-24-16/h4-5,8,10,13H,6-7,9H2,1-3H3
• InChIKey: WYKKWFWCJPGLEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(thiophen-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-(thiophen-2-yl)-N-[(trimethylpyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: N-cyclopropyl-2-(2-thienyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0645576
• LogD (pH = 7.4): 3.0666027
• Log P: 3.066629
• 摩尔折射率: 122.2261 cm^3
• 极化性: 38.252438 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: 2.07
• LOG S: -3.68
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5