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

• ChemBase编号: 581556
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2[nH]nc(c2)C)CC1)C)c1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H26N6O/c1-15-12-17(22-21-15)14-25-10-8-16(9-11-25)13-19-23-24(2)20(27)26(19)18-6-4-3-5-7-18/h3-7,12,16H,8-11,13-14H2,1-2H3,(H,21,22)
• InChIKey: DBCCLSQYTSPNDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}methyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-5-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-4-yl}methyl)-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-5-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]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: 14.609177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12419493
• LogD (pH = 7.4): 1.6347443
• Log P: 2.3007078
• 摩尔折射率: 105.807 cm^3
• 极化性: 40.029457 Å^3
• 极化表面积: 67.83 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.38
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5