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

• ChemBase编号: 665863
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)C2NCC=C2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)C2C=CCN2)nn(c1=O)C
• InChI: InChI=1S/C16H25N5O2/c1-3-21-14(18-19(2)16(21)23)11-12-6-9-20(10-7-12)15(22)13-5-4-8-17-13/h4-5,12-13,17H,3,6-11H2,1-2H3
• InChIKey: AKWLTJFLZRQXOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{[1-(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)piperidin-4-yl]methyl}-4-ethyl-2-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: 1
• LogD (pH = 5.5): -2.8700762
• LogD (pH = 7.4): -1.5006026
• Log P: 0.22252089
• 摩尔折射率: 88.5094 cm^3
• 极化性: 33.604378 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.004
• LOG S: -2.84
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 4