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

• ChemBase编号: 395634
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)CCc2nc[nH]c2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)CCc1c[nH]cn1
• InChI: InChI=1S/C20H24N6O2/c27-19(7-6-16-13-21-14-22-16)25-10-8-15(9-11-25)12-18-23-24-20(28)26(18)17-4-2-1-3-5-17/h1-5,13-15H,6-12H2,(H,21,22)(H,24,28)
• InChIKey: YYWNKJLHPTWHTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4623219
• LogD (pH = 7.4): 1.2020801
• Log P: 1.2582521
• 摩尔折射率: 104.2664 cm^3
• 极化性: 39.82097 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.36
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 6