N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)butanamide

• ChemBase编号: 435571
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c([nH]nc1C)C)CNC(=O)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H23N3O2/c1-12-16(13(2)20-19-12)11-18-17(21)6-4-5-14-7-9-15(22-3)10-8-14/h7-10H,4-6,11H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: AFYVPIHNMZUVBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1159546
• LogD (pH = 7.4): 2.1187465
• Log P: 2.1187823
• 摩尔折射率: 87.7909 cm^3
• 极化性: 33.182766 Å^3
• 极化表面积: 67.01 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: 2.3
• LOG S: -3.36
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7