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

• ChemBase编号: 819212
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: n1(C(C(=O)N(CCc2c(ncs2)C)C)C)nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)C(C(=O)N(CCc1scnc1C)C)C)C
• InChI: InChI=1S/C15H22N4OS/c1-10-8-11(2)19(17-10)13(4)15(20)18(5)7-6-14-12(3)16-9-21-14/h8-9,13H,6-7H2,1-5H3
• InChIKey: MLRKHITVBMWXBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3522483
• LogD (pH = 7.4): 1.3548973
• Log P: 1.3549311
• 摩尔折射率: 95.9587 cm^3
• 极化性: 32.065083 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.49
• LOG S: -2.71
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5