1-[(1-benzyl-1H-imidazol-2-yl)methyl]-4-ethyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 456446
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1n(ccn1)Cc1ccccc1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1nccn1Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H26N6O/c1-2-25-19(17-8-10-21-11-9-17)23-26(20(25)27)15-18-22-12-13-24(18)14-16-6-4-3-5-7-16/h3-7,12-13,17,21H,2,8-11,14-15H2,1H3
• InChIKey: CRQXPDJOCFXPPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-benzyl-1H-imidazol-2-yl)methyl]-4-ethyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(1-benzylimidazol-2-yl)methyl]-4-ethyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-[(1-benzyl-1H-imidazol-2-yl)methyl]-4-ethyl-5-piperidin-4-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1823366
• LogD (pH = 7.4): -0.71142846
• Log P: 1.9751983
• 摩尔折射率: 104.5429 cm^3
• 极化性: 40.052193 Å^3
• 极化表面积: 65.76 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: 1
• Log P: 1.32
• LOG S: -3.0
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 6