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

• ChemBase编号: 620239
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2cc3nnn(c3cc2)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C18H23N7O2/c1-4-25-16(20-23(3)18(25)27)12-7-9-24(10-8-12)17(26)13-5-6-15-14(11-13)19-21-22(15)2/h5-6,11-12H,4,7-10H2,1-3H3
• InChIKey: QYXWUDSRKYSTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[1-(1-methyl-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)carbonyl]piperidin-4-yl}-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): 1.2637078
• LogD (pH = 7.4): 1.2637087
• Log P: 1.2637087
• 摩尔折射率: 111.5917 cm^3
• 极化性: 38.42164 Å^3
• 极化表面积: 86.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.5
• LOG S: -1.92
• 极化表面积: 90.84 Å^2
• 可自由旋转的化学键: 3