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

• ChemBase编号: 577323
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2cnc(nc2)CC)CC1)C)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H26N6O2/c1-4-15-19-11-14(12-20-15)17(25)23-8-6-13(7-9-23)10-16-21-22(3)18(26)24(16)5-2/h11-13H,4-10H2,1-3H3
• InChIKey: RZEPRTZTCVGIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]methyl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]methyl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(2-ethylpyrimidin-5-yl)carbonyl]piperidin-4-yl}methyl)-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8467472
• LogD (pH = 7.4): 1.8467594
• Log P: 1.8467596
• 摩尔折射率: 98.8663 cm^3
• 极化性: 36.902267 Å^3
• 极化表面积: 82.0 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: 5
• 质子供体: 0
• Log P: -1.7
• LOG S: -1.67
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5