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

• ChemBase编号: 498015
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: n1n(c(c(c1C)CCNC(=O)c1nc(sc1)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1csc(n1)C)C
• InChI: InChI=1S/C14H20N4OS/c1-5-18-10(3)12(9(2)17-18)6-7-15-14(19)13-8-20-11(4)16-13/h8H,5-7H2,1-4H3,(H,15,19)
• InChIKey: GEUDARKLHIMGSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.643917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3416651
• LogD (pH = 7.4): 1.3439744
• Log P: 1.3440038
• 摩尔折射率: 92.071 cm^3
• 极化性: 29.957806 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: 1.16
• LOG S: -2.32
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5