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

• ChemBase编号: 626629
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2c(ccnc2)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2cnccc2C)nn(c1=O)C
• InChI: InChI=1S/C18H25N5O2/c1-4-23-16(20-21(3)18(23)25)11-14-6-9-22(10-7-14)17(24)15-12-19-8-5-13(15)2/h5,8,12,14H,4,6-7,9-11H2,1-3H3
• InChIKey: QEKVUCMNSZTPKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{[1-(4-methylpyridine-3-carbonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{[1-(4-methylpyridine-3-carbonyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-({1-[(4-methylpyridin-3-yl)carbonyl]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): 1.2498373
• LogD (pH = 7.4): 1.295721
• Log P: 1.2963467
• 摩尔折射率: 95.835 cm^3
• 极化性: 35.92727 Å^3
• 极化表面积: 69.11 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: 0
• Log P: -1.21
• LOG S: -1.98
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4