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

• ChemBase编号: 705624
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(c(c1C)CC(=O)NC(c1n(ccn1)C)C1CC1)C)c1ccccc1
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-14-18(15(2)26(24-14)17-7-5-4-6-8-17)13-19(27)23-20(16-9-10-16)21-22-11-12-25(21)3/h4-8,11-12,16,20H,9-10,13H2,1-3H3,(H,23,27)
• InChIKey: UJDIAIMXPZDQQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.971764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8323541
• LogD (pH = 7.4): 2.3249748
• Log P: 2.3398566
• 摩尔折射率: 105.6658 cm^3
• 极化性: 40.62336 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 1.81
• LOG S: -3.39
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6