3-{[1-cyclohexyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-ethylpiperazin-2-one

• ChemBase编号: 389759
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nc(nn1C1CCCCC1)c1ccncc1)CC1C(=O)NCCN1CC
• Canonical SMILES: CCN1CCNC(=O)C1Cc1nc(nn1C1CCCCC1)c1ccncc1
• InChI: InChI=1S/C20H28N6O/c1-2-25-13-12-22-20(27)17(25)14-18-23-19(15-8-10-21-11-9-15)24-26(18)16-6-4-3-5-7-16/h8-11,16-17H,2-7,12-14H2,1H3,(H,22,27)
• InChIKey: COGVIPRBRTWUDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-cyclohexyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-ethylpiperazin-2-one
• IUPAC传统名: 3-{[2-cyclohexyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]methyl}-4-ethylpiperazin-2-one
• 别名: 3-[(1-cyclohexyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4-ethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.070436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2996186
• LogD (pH = 7.4): 2.0711644
• Log P: 2.099201
• 摩尔折射率: 126.3014 cm^3
• 极化性: 40.768784 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.19
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5