N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 354965
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC(c1ccccc1)Cn1cncc1)C)C
• InChI: InChI=1S/C20H25N5O/c1-15(2)11-17-12-19(24(3)23-17)20(26)22-18(13-25-10-9-21-14-25)16-7-5-4-6-8-16/h4-10,12,14-15,18H,11,13H2,1-3H3,(H,22,26)
• InChIKey: LKWGTRZHNDZHTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.495465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.118846
• LogD (pH = 7.4): 2.5833368
• Log P: 2.6500843
• 摩尔折射率: 113.4053 cm^3
• 极化性: 38.704308 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 2.88
• LOG S: -4.23
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7