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

• ChemBase编号: 313745
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(nc(c(c1C)CC(=O)NC(C1CC1)c1nccc(c1)C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C23H26N4O/c1-15-11-12-24-21(13-15)23(18-9-10-18)25-22(28)14-20-16(2)26-27(17(20)3)19-7-5-4-6-8-19/h4-8,11-13,18,23H,9-10,14H2,1-3H3,(H,25,28)
• InChIKey: DHTBHOFNSPAFLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.07
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.86

JChem

• 摩尔折射率: 110.8494 cm^3
• 极化性: 42.925346 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.413951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4618917
• LogD (pH = 7.4): 3.537643
• Log P: 3.538705