4-(4-ethoxy-3-methylphenyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide

• ChemBase编号: 679059
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1([nH]ncc1)CN(C(=O)CCCc1cc(c(cc1)OCC)C)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N(Cc1ccn[nH]1)C
• InChI: InChI=1S/C18H25N3O2/c1-4-23-17-9-8-15(12-14(17)2)6-5-7-18(22)21(3)13-16-10-11-19-20-16/h8-12H,4-7,13H2,1-3H3,(H,19,20)
• InChIKey: QQEHPOXFIXLGER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-(2H-pyrazol-3-ylmethyl)butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 12.97441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.801612
• LogD (pH = 7.4): 2.8017542
• Log P: 2.8017573
• 摩尔折射率: 92.6137 cm^3
• 极化性: 35.107197 Å^3
• 极化表面积: 58.22 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: 2.49
• LOG S: -3.62
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8