N,5-dimethyl-2-(2-methylpropanamido)-N-(1H-pyrazol-5-ylmethyl)benzamide

• ChemBase编号: 664959
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N(Cc2[nH]ncc2)C)c(NC(=O)C(C)C)ccc(c1)C
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1C(=O)N(Cc1ccn[nH]1)C)C)C
• InChI: InChI=1S/C17H22N4O2/c1-11(2)16(22)19-15-6-5-12(3)9-14(15)17(23)21(4)10-13-7-8-18-20-13/h5-9,11H,10H2,1-4H3,(H,18,20)(H,19,22)
• InChIKey: VVJXINNHQYDURA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-2-(2-methylpropanamido)-N-(1H-pyrazol-5-ylmethyl)benzamide
• IUPAC传统名: N,5-dimethyl-2-(2-methylpropanamido)-N-(2H-pyrazol-3-ylmethyl)benzamide
• 别名: 2-(isobutyrylamino)-N,5-dimethyl-N-(1H-pyrazol-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.532899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.864405
• LogD (pH = 7.4): 2.8645453
• Log P: 2.8645504
• 摩尔折射率: 92.2129 cm^3
• 极化性: 33.57805 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.96
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5