N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 535187
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(C(=O)Nc2c(cnn2CCCC)C)c(nc(s1)C)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1sc(nc1C)C)C
• InChI: InChI=1S/C14H20N4OS/c1-5-6-7-18-13(9(2)8-15-18)17-14(19)12-10(3)16-11(4)20-12/h8H,5-7H2,1-4H3,(H,17,19)
• InChIKey: BWANVIIXJSWNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.340819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.465158
• LogD (pH = 7.4): 2.4652631
• Log P: 2.465269
• 摩尔折射率: 92.6877 cm^3
• 极化性: 30.142263 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.06
• LOG S: -3.09
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5