3-methyl-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 347155
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: c1(C(=O)N(Cc2cscc2)CC(C)C)[nH]nc(c1)C
• Canonical SMILES: CC(CN(C(=O)c1[nH]nc(c1)C)Cc1cscc1)C
• InChI: InChI=1S/C14H19N3OS/c1-10(2)7-17(8-12-4-5-19-9-12)14(18)13-6-11(3)15-16-13/h4-6,9-10H,7-8H2,1-3H3,(H,15,16)
• InChIKey: YUNPWWSMTRGPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-isobutyl-3-methyl-N-(3-thienylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.842357
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3758292
• LogD (pH = 7.4): 2.3744826
• Log P: 2.3760118
• 摩尔折射率: 78.5488 cm^3
• 极化性: 29.199848 Å^3
• 极化表面积: 48.99 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: 3.13
• LOG S: -3.9
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5