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

• ChemBase编号: 690286
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)Cn2ncnc2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C)Cn1cncn1
• InChI: InChI=1S/C19H23N7O2/c1-23-19(28)26(16-5-3-2-4-6-16)17(22-23)11-15-7-9-24(10-8-15)18(27)12-25-14-20-13-21-25/h2-6,13-15H,7-12H2,1H3
• InChIKey: QZMPWZJBZNREDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-({1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-4-phenyl-5-({1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl}methyl)-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-5-{[1-(1H-1,2,4-triazol-1-ylacetyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8632844
• LogD (pH = 7.4): 0.86348647
• Log P: 0.8634891
• 摩尔折射率: 114.8856 cm^3
• 极化性: 38.95839 Å^3
• 极化表面积: 86.93 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: -0.93
• LOG S: -2.5
• 极化表面积: 90.84 Å^2
• 可自由旋转的化学键: 5