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

• ChemBase编号: 749740
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)CCn2ncc(c2)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)CCn2ncc(c2)C)nn(c1=O)C
• InChI: InChI=1S/C18H28N6O2/c1-4-24-16(20-21(3)18(24)26)11-15-5-8-22(9-6-15)17(25)7-10-23-13-14(2)12-19-23/h12-13,15H,4-11H2,1-3H3
• InChIKey: QTASLTDNRLRPNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-({1-[3-(4-methyl-1H-pyrazol-1-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-(4-methylpyrazol-1-yl)propanoyl]piperidin-4-yl}methyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-({1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99917
• LogD (pH = 7.4): 0.9992908
• Log P: 0.9992923
• 摩尔折射率: 110.4231 cm^3
• 极化性: 37.54562 Å^3
• 极化表面积: 74.04 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: 4
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.72
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 6