N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 558733
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCC1(N2CCN(CC2)C)CCCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCCC1)CNC(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C23H34N6O/c1-27-14-16-28(17-15-27)23(11-6-3-7-12-23)19-24-22(30)21-18-29(26-25-21)13-10-20-8-4-2-5-9-20/h2,4-5,8-9,18H,3,6-7,10-17,19H2,1H3,(H,24,30)
• InChIKey: HAVJASPPAHYPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{[1-(4-methyl-1-piperazinyl)cyclohexyl]methyl}-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.708113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29097438
• LogD (pH = 7.4): 2.0569196
• Log P: 3.0823343
• 摩尔折射率: 131.2621 cm^3
• 极化性: 45.916668 Å^3
• 极化表面积: 66.29 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: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.74
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7