4-ethyl-1-methyl-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 754583
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2cnccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C16H23N5O/c1-3-21-15(18-19(2)16(21)22)14-7-5-9-20(12-14)11-13-6-4-8-17-10-13/h4,6,8,10,14H,3,5,7,9,11-12H2,1-2H3
• InChIKey: INYFQMINXCBWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

Provided by Chembridge

• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: -0.85
• LOG S: -0.68

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64180243
• LogD (pH = 7.4): 1.0135528
• Log P: 1.3936356
• 摩尔折射率: 85.7356 cm^3
• 极化性: 32.82596 Å^3
• 极化表面积: 52.04 Å^2