N,1-dimethyl-3-(2-methylpropyl)-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 719834
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(C(c1nccs1)C)C)C)C
• InChI: InChI=1S/C15H22N4OS/c1-10(2)8-12-9-13(19(5)17-12)15(20)18(4)11(3)14-16-6-7-21-14/h6-7,9-11H,8H2,1-5H3
• InChIKey: YOOUBOAHLBUKBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-(2-methylpropyl)-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-5-(2-methylpropyl)-N-[1-(1,3-thiazol-2-yl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2075388
• LogD (pH = 7.4): 2.2077866
• Log P: 2.20779
• 摩尔折射率: 95.7206 cm^3
• 极化性: 31.942339 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: 2.03
• LOG S: -3.17
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5