N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 345608
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCc1c(n(nc1C)CCC)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1sc(nc1C)CC)C
• InChI: InChI=1S/C16H24N4OS/c1-6-8-20-12(5)13(10(3)19-20)9-17-16(21)15-11(4)18-14(7-2)22-15/h6-9H2,1-5H3,(H,17,21)
• InChIKey: ZZYQQASDVLAEFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.59275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1543531
• LogD (pH = 7.4): 2.1563349
• Log P: 2.1563601
• 摩尔折射率: 101.2145 cm^3
• 极化性: 33.547226 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: 3.19
• LOG S: -4.26
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6