4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}benzamide

• ChemBase编号: 723276
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2n(cnc2)CC(C)C)cc1
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H25N5O/c1-14(2)12-24-13-21-10-19(24)11-22-20(26)17-5-7-18(8-6-17)25-16(4)9-15(3)23-25/h5-10,13-14H,11-12H2,1-4H3,(H,22,26)
• InChIKey: RQRNGHYPHSQPLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.385138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.981717
• LogD (pH = 7.4): 2.4257553
• Log P: 2.4582956
• 摩尔折射率: 104.2218 cm^3
• 极化性: 39.293583 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: 2.75
• LOG S: -4.11
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6