1-{4-[1-ethyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]butan-2-yl}-4-methylpiperazine

• ChemBase编号: 502987
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: c1(nc(n(n1)CC)CCC(N1CCN(CC1)C)C)C1(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(nc1CCC(N1CCN(CC1)C)C)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H33N5/c1-4-27-20(11-10-18(2)26-16-14-25(3)15-17-26)23-21(24-27)22(12-13-22)19-8-6-5-7-9-19/h5-9,18H,4,10-17H2,1-3H3
• InChIKey: MOPYSCVUVNPPBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-ethyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]butan-2-yl}-4-methylpiperazine
• IUPAC传统名: 1-{4-[2-ethyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]butan-2-yl}-4-methylpiperazine
• 别名: 1-{3-[1-ethyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]-1-methylpropyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.87003595
• LogD (pH = 7.4): 2.6483903
• Log P: 3.798482
• 摩尔折射率: 133.7911 cm^3
• 极化性: 42.996624 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.76
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7