N,3-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 728645
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(Cc1sccc1C)C)C
• InChI: InChI=1S/C15H21N3OS/c1-5-7-18-9-13(12(3)16-18)15(19)17(4)10-14-11(2)6-8-20-14/h6,8-9H,5,7,10H2,1-4H3
• InChIKey: LLQJDKBPSUUFFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,3-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1-propylpyrazole-4-carboxamide
• 别名: N,3-dimethyl-N-[(3-methyl-2-thienyl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8604407
• LogD (pH = 7.4): 2.860573
• Log P: 2.8605747
• 摩尔折射率: 94.241 cm^3
• 极化性: 30.876411 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.24
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5