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

• ChemBase编号: 577473
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1c(ccs1)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1sccc1C)C
• InChI: InChI=1S/C14H19N3OS/c1-4-6-17-9-12(11(3)16-17)14(18)15-8-13-10(2)5-7-19-13/h5,7,9H,4,6,8H2,1-3H3,(H,15,18)
• InChIKey: HOUOIUJYJMUOOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.353286
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.636763
• LogD (pH = 7.4): 2.6368966
• Log P: 2.6368985
• 摩尔折射率: 89.3443 cm^3
• 极化性: 29.040176 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 2.82
• LOG S: -3.63
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5