N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 758388
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H20N4OS/c1-3-11-22-16(9-10-19-22)18(23)21(2)12-15-13-24-17(20-15)14-7-5-4-6-8-14/h4-10,13H,3,11-12H2,1-2H3
• InChIKey: TWCURNLUQINXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-propylpyrazole-3-carboxamide
• 别名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-propyl-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): 2.987816
• LogD (pH = 7.4): 2.9879363
• Log P: 2.987938
• 摩尔折射率: 117.3837 cm^3
• 极化性: 36.744476 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: 2.04
• LOG S: -3.42
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6