1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 637390
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1(c(nn(c1=O)Cc1nc2n(c1)ccc(c2)C)C1CNCCC1)c1ccccc1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C22H24N6O/c1-16-9-11-26-14-18(24-20(26)12-16)15-27-22(29)28(19-7-3-2-4-8-19)21(25-27)17-6-5-10-23-13-17/h2-4,7-9,11-12,14,17,23H,5-6,10,13,15H2,1H3
• InChIKey: BDUBWXMOGOMUSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-phenyl-5-(3-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): -1.4131603
• LogD (pH = 7.4): 0.9078056
• Log P: 2.9106076
• 摩尔折射率: 112.0242 cm^3
• 极化性: 42.497066 Å^3
• 极化表面积: 65.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.19
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 4