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

• ChemBase编号: 617488
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1n(C2CC2)cnc1)c1ccccc1
• Canonical SMILES: O=c1n(nc(n1c1ccccc1)CC1CCNCC1)Cc1cncn1C1CC1
• InChI: InChI=1S/C21H26N6O/c28-21-26(14-19-13-23-15-25(19)17-6-7-17)24-20(12-16-8-10-22-11-9-16)27(21)18-4-2-1-3-5-18/h1-5,13,15-17,22H,6-12,14H2
• InChIKey: JVMXMXASPNUOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(3-cyclopropylimidazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-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): -1.6437525
• LogD (pH = 7.4): -0.7510412
• Log P: 2.0528765
• 摩尔折射率: 107.2961 cm^3
• 极化性: 41.148026 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: 1.65
• LOG S: -3.37
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 6