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

• ChemBase编号: 662313
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1scnc1c1ccccc1)C
• InChI: InChI=1S/C18H20N4OS/c1-3-7-14-10-15(22(2)21-14)18(23)19-11-16-17(20-12-24-16)13-8-5-4-6-9-13/h4-6,8-10,12H,3,7,11H2,1-2H3,(H,19,23)
• InChIKey: RUDWTDHAVHXUBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.200134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2205567
• LogD (pH = 7.4): 3.2206774
• Log P: 3.220679
• 摩尔折射率: 107.0027 cm^3
• 极化性: 37.33547 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.14
• LOG S: -4.36
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6