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

• ChemBase编号: 660118
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2ccncc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2ccncc2)nn(c1=O)C
• InChI: InChI=1S/C17H25N5O/c1-3-22-16(19-20(2)17(22)23)12-14-6-10-21(11-7-14)13-15-4-8-18-9-5-15/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3
• InChIKey: XWBVCKOJEULNNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{[1-(pyridin-4-ylmethyl)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): -1.5578552
• LogD (pH = 7.4): 0.16597906
• Log P: 1.4263296
• 摩尔折射率: 90.4647 cm^3
• 极化性: 34.66572 Å^3
• 极化表面积: 52.04 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: -0.68
• LOG S: -0.93
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5