N,1-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 841642
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(Cc1sccc1C)C)C
• InChI: InChI=1S/C15H21N3OS/c1-5-6-12-9-13(18(4)16-12)15(19)17(3)10-14-11(2)7-8-20-14/h7-9H,5-6,10H2,1-4H3
• InChIKey: PXJFAOSFEGDUDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-propylpyrazole-3-carboxamide
• 别名: N,1-dimethyl-N-[(3-methyl-2-thienyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0462608
• LogD (pH = 7.4): 3.0463488
• Log P: 3.04635
• 摩尔折射率: 94.0738 cm^3
• 极化性: 30.877636 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: 3.08
• LOG S: -3.95
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5