N-cyclopropyl-5-methyl-2-phenyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazole-4-carboxamide

• ChemBase编号: 313735
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N(Cc1c(n(nc1C)C)C)C1CC1
• Canonical SMILES: Cc1[nH]c(nc1C(=O)N(C1CC1)Cc1c(C)nn(c1C)C)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-13-18(15(3)25(4)24-13)12-26(17-10-11-17)21(27)19-14(2)22-20(23-19)16-8-6-5-7-9-16/h5-9,17H,10-12H2,1-4H3,(H,22,23)
• InChIKey: OHJUMZVLQCINPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-methyl-2-phenyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-5-methyl-2-phenyl-N-[(trimethylpyrazol-4-yl)methyl]-1H-imidazole-4-carboxamide
• 别名: N-cyclopropyl-5-methyl-2-phenyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.555814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.703536
• LogD (pH = 7.4): 2.7114089
• Log P: 2.7117794
• 摩尔折射率: 128.2323 cm^3
• 极化性: 40.332317 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.99
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5