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

• ChemBase编号: 475200
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2ccc(n3cncc3)cc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H24N6O2/c1-3-26-18(22-23(2)20(26)28)16-5-4-11-24(13-16)19(27)15-6-8-17(9-7-15)25-12-10-21-14-25/h6-10,12,14,16H,3-5,11,13H2,1-2H3
• InChIKey: LZKPACPIBHHAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-3-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[4-(imidazol-1-yl)benzoyl]piperidin-3-yl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-3-yl}-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: 0
• LogD (pH = 5.5): 1.25573
• LogD (pH = 7.4): 1.6985195
• Log P: 1.7310683
• 摩尔折射率: 116.17 cm^3
• 极化性: 40.287437 Å^3
• 极化表面积: 74.04 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: -0.97
• LOG S: -2.46
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 4