3-butanamido-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylbenzamide

• ChemBase编号: 390084
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(cc([nH]1)CN(C(=O)c1cc(NC(=O)CCC)ccc1)C)C(C)(C)C
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C20H28N4O2/c1-6-8-18(25)21-15-10-7-9-14(11-15)19(26)24(5)13-16-12-17(23-22-16)20(2,3)4/h7,9-12H,6,8,13H2,1-5H3,(H,21,25)(H,22,23)
• InChIKey: HJFKCZZXCFBBJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butanamido-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylbenzamide
• IUPAC传统名: 3-butanamido-N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methylbenzamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(butyrylamino)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.72713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5330558
• LogD (pH = 7.4): 3.5336106
• Log P: 3.533618
• 摩尔折射率: 105.4921 cm^3
• 极化性: 39.09014 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.39
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7