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

• ChemBase编号: 575092
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc2n(c1)cc(cc2)C)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H26N6O/c1-3-24-18(10-15-6-8-20-9-7-15)22-25(19(24)26)13-16-12-23-11-14(2)4-5-17(23)21-16/h4-5,11-12,15,20H,3,6-10,13H2,1-2H3
• InChIKey: VYKOWKWVQIZURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-5-(4-piperidinylmethyl)-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): -2.901604
• LogD (pH = 7.4): -1.3296162
• Log P: 1.642151
• 摩尔折射率: 101.7243 cm^3
• 极化性: 38.44681 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: 0.36
• LOG S: -2.09
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 5