4-benzyl-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 784157
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1nc2n(c1)cc(cc2)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C23H26N6O/c1-17-7-8-21-25-20(15-27(21)13-17)16-29-23(30)28(14-18-5-3-2-4-6-18)22(26-29)19-9-11-24-12-10-19/h2-8,13,15,19,24H,9-12,14,16H2,1H3
• InChIKey: ORHJCCJWNGFHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-5-(4-piperidinyl)-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): -1.7131183
• LogD (pH = 7.4): 0.055275593
• Log P: 2.8212147
• 摩尔折射率: 117.0132 cm^3
• 极化性: 44.351685 Å^3
• 极化表面积: 65.24 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.27
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 5