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

• ChemBase编号: 430536
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: n1n(c(c(c1C)CCC(=O)N(CCc1c(ncs1)C)C)C)C
• Canonical SMILES: CN(C(=O)CCc1c(C)nn(c1C)C)CCc1scnc1C
• InChI: InChI=1S/C16H24N4OS/c1-11-14(13(3)20(5)18-11)6-7-16(21)19(4)9-8-15-12(2)17-10-22-15/h10H,6-9H2,1-5H3
• InChIKey: KZLFTLXBRVXPHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3876524
• LogD (pH = 7.4): 1.3904645
• Log P: 1.3905005
• 摩尔折射率: 101.2888 cm^3
• 极化性: 33.82138 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.22
• LOG S: -2.58
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6