1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(5-methylpyridine-3-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 660021
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)c2cc(cnc2)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)C(=O)c1cncc(c1)C
• InChI: InChI=1S/C20H30N6O2/c1-5-25-18(22-26(20(25)28)10-9-23(3)4)16-7-6-8-24(14-16)19(27)17-11-15(2)12-21-13-17/h11-13,16H,5-10,14H2,1-4H3
• InChIKey: WULQQHOUYIHCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(5-methylpyridine-3-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(5-methylpyridine-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-{1-[(5-methylpyridin-3-yl)carbonyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 摩尔折射率: 109.125 cm^3
• 极化性: 41.12941 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2406771
• LogD (pH = 7.4): 0.54232985
• Log P: 1.2822973

Provided by Chembridge

• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: -1.28
• LOG S: -2.23