3-{[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-4-propyl-4H-1,2,4-triazole

• ChemBase编号: 556517
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2n(cnn2)CCC)c(nn(c1)CC)C
• Canonical SMILES: CCCn1cnnc1Cn1cnc(c1c1cn(nc1C)CC)c1ccccc1
• InChI: InChI=1S/C21H25N7/c1-4-11-26-15-23-24-19(26)13-27-14-22-20(17-9-7-6-8-10-17)21(27)18-12-28(5-2)25-16(18)3/h6-10,12,14-15H,4-5,11,13H2,1-3H3
• InChIKey: YFCGTCRKRNHMQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-4-propyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{[5-(1-ethyl-3-methylpyrazol-4-yl)-4-phenylimidazol-1-yl]methyl}-4-propyl-1,2,4-triazole
• 别名: 3-{[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-4-propyl-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2987535
• LogD (pH = 7.4): 2.4147682
• Log P: 2.4165165
• 摩尔折射率: 123.2108 cm^3
• 极化性: 43.983994 Å^3
• 极化表面积: 66.35 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.5
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 7