N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,3,4-trimethylbenzamide

• ChemBase编号: 488375
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(C(N(C(=O)c2cc(c(cc2)C)C)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)c1ccc(c(c1)C)C
• InChI: InChI=1S/C17H23N3O/c1-10-7-8-15(9-11(10)2)17(21)20(6)14(5)16-12(3)18-19-13(16)4/h7-9,14H,1-6H3,(H,18,19)
• InChIKey: BZYMANBWMBOVPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,3,4-trimethylbenzamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,3,4-trimethylbenzamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,3,4-trimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.012172
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0715349
• LogD (pH = 7.4): 3.0742104
• Log P: 3.0742447
• 摩尔折射率: 87.4722 cm^3
• 极化性: 32.134323 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.42
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3