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

• ChemBase编号: 618846
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: n1n(c(c(c1C)CCNC(=O)CCc1c(ncs1)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)CCc1scnc1C)C
• InChI: InChI=1S/C16H24N4OS/c1-5-20-13(4)14(11(2)19-20)8-9-17-16(21)7-6-15-12(3)18-10-22-15/h10H,5-9H2,1-4H3,(H,17,21)
• InChIKey: DTLLYSQEOULXHH-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]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.411058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5209634
• LogD (pH = 7.4): 1.5235988
• Log P: 1.5236324
• 摩尔折射率: 101.1843 cm^3
• 极化性: 33.821156 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.67
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7