1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-2-methyl-4-phenylpiperazine

• ChemBase编号: 570943
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1C(CN(CC1)c1ccccc1)C)C
• Canonical SMILES: CC1CN(CCN1Cc1cc(n(c1C)n1cnnc1)C)c1ccccc1
• InChI: InChI=1S/C20H26N6/c1-16-11-19(18(3)26(16)25-14-21-22-15-25)13-23-9-10-24(12-17(23)2)20-7-5-4-6-8-20/h4-8,11,14-15,17H,9-10,12-13H2,1-3H3
• InChIKey: KNEWKKOMGZPHIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-2-methyl-4-phenylpiperazine
• IUPAC传统名: 1-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-2-methyl-4-phenylpiperazine
• 别名: 1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-2-methyl-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0344976
• LogD (pH = 7.4): 0.7384674
• Log P: 1.5453806
• 摩尔折射率: 111.0767 cm^3
• 极化性: 39.655098 Å^3
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.62
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 4