N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-5-phenylpentanamide

• ChemBase编号: 621340
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)CCCCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1)C)CCCCc1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-18(22-17-24-26(19(22)2)21-14-7-4-8-15-21)25-23(27)16-10-9-13-20-11-5-3-6-12-20/h3-8,11-12,14-15,17-18H,9-10,13,16H2,1-2H3,(H,25,27)
• InChIKey: MJWIUFGDHOTXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-5-phenylpentanamide
• IUPAC传统名: N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-5-phenylpentanamide
• 别名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-5-phenylpentanamide

理论计算性质

JChem

• Acid pKa: 15.710761
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7877674
• LogD (pH = 7.4): 4.7878604
• Log P: 4.7878613
• 摩尔折射率: 110.4303 cm^3
• 极化性: 42.824913 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.52
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 8