1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

• ChemBase编号: 760658
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(c2c(n3nccc3)cc(cc2C)C)nnn(c1)Cc1n(C2CC2)cnc1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)c1nnn(c1)Cc1cncn1C1CC1
• InChI: InChI=1S/C20H21N7/c1-14-8-15(2)20(19(9-14)27-7-3-6-22-27)18-12-25(24-23-18)11-17-10-21-13-26(17)16-4-5-16/h3,6-10,12-13,16H,4-5,11H2,1-2H3
• InChIKey: MRLQOYITYXXQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[(3-cyclopropylimidazol-4-yl)methyl]-4-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]-1,2,3-triazole
• 别名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.862598
• LogD (pH = 7.4): 3.3262901
• Log P: 3.3812118
• 摩尔折射率: 116.0795 cm^3
• 极化性: 40.714916 Å^3
• 极化表面积: 66.35 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: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.61
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 5