4-ethyl-1-[(6-methylpyridin-2-yl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 549449
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc(ccc1)C)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1cccc(n1)C
• InChI: InChI=1S/C17H25N5O/c1-3-21-16(11-14-7-9-18-10-8-14)20-22(17(21)23)12-15-6-4-5-13(2)19-15/h4-6,14,18H,3,7-12H2,1-2H3
• InChIKey: VDHJYOYSXVTRAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(6-methylpyridin-2-yl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(6-methylpyridin-2-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-5-(4-piperidinylmethyl)-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: 1
• LogD (pH = 5.5): -1.9836411
• LogD (pH = 7.4): -1.5185512
• Log P: 1.2561238
• 摩尔折射率: 89.2393 cm^3
• 极化性: 34.59056 Å^3
• 极化表面积: 60.83 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: 1
• Log P: -0.27
• LOG S: -1.28
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5