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

• ChemBase编号: 449435
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(C(=O)N(C(c2scnc2)C)C)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(C(c1cncs1)C)C)C
• InChI: InChI=1S/C14H20N4OS/c1-5-6-11-7-12(18(4)16-11)14(19)17(3)10(2)13-8-15-9-20-13/h7-10H,5-6H2,1-4H3
• InChIKey: BJWIMILPEGZBLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-propyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-5-propyl-N-[1-(1,3-thiazol-5-yl)ethyl]pyrazole-3-carboxamide
• 别名: N,1-dimethyl-3-propyl-N-[1-(1,3-thiazol-5-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): 1.8276994
• LogD (pH = 7.4): 1.8278525
• Log P: 1.8278544
• 摩尔折射率: 91.554 cm^3
• 极化性: 30.10736 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: 0.05
• LOG S: -2.69
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5