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

• ChemBase编号: 825771
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2c(c(cc(c2)C)C)OC)CC1)C)CC
• Canonical SMILES: COc1c(CN2CCC(CC2)c2nn(c(=O)n2CC)C)cc(cc1C)C
• InChI: InChI=1S/C20H30N4O2/c1-6-24-19(21-22(4)20(24)25)16-7-9-23(10-8-16)13-17-12-14(2)11-15(3)18(17)26-5/h11-12,16H,6-10,13H2,1-5H3
• InChIKey: NBGJRPOMHNYVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[(2-methoxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[(2-methoxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(2-methoxy-3,5-dimethylbenzyl)piperidin-4-yl]-2-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): 0.25920066
• LogD (pH = 7.4): 1.946102
• Log P: 3.324572
• 摩尔折射率: 104.5921 cm^3
• 极化性: 39.769398 Å^3
• 极化表面积: 48.38 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: 0
• Log P: 1.37
• LOG S: -2.98
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 5