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

• ChemBase编号: 649463
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)Cc1nc(sc1)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C15H22N4OS/c1-5-14-10(2)18-19(11(14)3)7-6-16-15(20)8-13-9-21-12(4)17-13/h9H,5-8H2,1-4H3,(H,16,20)
• InChIKey: UFHQNJQPFXHSSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.205896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7100465
• LogD (pH = 7.4): 1.7138888
• Log P: 1.7139379
• 摩尔折射率: 95.7374 cm^3
• 极化性: 31.990192 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: 1.99
• LOG S: -3.13
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6