N-[cyclopropyl(4-methoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 409581
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c([nH]nc1C)C)CC(=O)NC(C1CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(C1CC1)NC(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N3O2/c1-11-16(12(2)21-20-11)10-17(22)19-18(13-4-5-13)14-6-8-15(23-3)9-7-14/h6-9,13,18H,4-5,10H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: AOOVAOFEKYTBQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-[cyclopropyl(4-methoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• 别名: N-[cyclopropyl(4-methoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.834485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0669105
• LogD (pH = 7.4): 2.0699503
• Log P: 2.0699892
• 摩尔折射率: 90.2011 cm^3
• 极化性: 34.294495 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.2
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6