4-ethyl-1-methyl-3-{[1-(quinolin-4-yl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 696837
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(=O)n(nc1CC1CCN(c2c3c(ncc2)cccc3)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)c2ccnc3c2cccc3)nn(c1=O)C
• InChI: InChI=1S/C20H25N5O/c1-3-25-19(22-23(2)20(25)26)14-15-9-12-24(13-10-15)18-8-11-21-17-7-5-4-6-16(17)18/h4-8,11,15H,3,9-10,12-14H2,1-2H3
• InChIKey: WTGXRBNXQCVPRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{[1-(quinolin-4-yl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{[1-(quinolin-4-yl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-[(1-quinolin-4-ylpiperidin-4-yl)methyl]-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: 0
• LogD (pH = 5.5): 1.6515876
• LogD (pH = 7.4): 2.3129663
• Log P: 2.968304
• 摩尔折射率: 102.4288 cm^3
• 极化性: 39.95067 Å^3
• 极化表面积: 52.04 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: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.86
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4