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

• ChemBase编号: 560547
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1n(C2CC2)cnc1)Cc1ccccc1
• Canonical SMILES: O=c1n(Cc2cncn2C2CC2)nc(n1Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H26N6O/c28-21-25(13-16-4-2-1-3-5-16)20(17-8-10-22-11-9-17)24-27(21)14-19-12-23-15-26(19)18-6-7-18/h1-5,12,15,17-18,22H,6-11,13-14H2
• InChIKey: ZTUJRMLCJRYGJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-[(3-cyclopropylimidazol-4-yl)methyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-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): -1.7564178
• LogD (pH = 7.4): -0.66730016
• Log P: 1.9307896
• 摩尔折射率: 107.556 cm^3
• 极化性: 41.162388 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: -0.32
• LOG S: -3.0
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 6