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

• ChemBase编号: 752718
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)CCc2nccnc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)CCc2cnccn2)nn(c1=O)C
• InChI: InChI=1S/C18H26N6O2/c1-3-24-16(21-22(2)18(24)26)12-14-6-10-23(11-7-14)17(25)5-4-15-13-19-8-9-20-15/h8-9,13-14H,3-7,10-12H2,1-2H3
• InChIKey: YRBWYMCCNWYUOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-({1-[3-(pyrazin-2-yl)propanoyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-({1-[3-(pyrazin-2-yl)propanoyl]piperidin-4-yl}methyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{[1-(3-pyrazin-2-ylpropanoyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1361017
• LogD (pH = 7.4): -0.13609715
• Log P: -0.13609709
• 摩尔折射率: 96.8655 cm^3
• 极化性: 37.178432 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.49
• LOG S: -1.85
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 6