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

• ChemBase编号: 527218
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2n(ncc2)c2ccccc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C20H26N6O/c1-2-25-19(22-23-20(25)27)14-16-9-12-24(13-10-16)15-18-8-11-21-26(18)17-6-4-3-5-7-17/h3-8,11,16H,2,9-10,12-15H2,1H3,(H,23,27)
• InChIKey: YXVMYZCITGBMCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.519888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22802252
• LogD (pH = 7.4): 1.5457295
• Log P: 2.4261456
• 摩尔折射率: 105.9641 cm^3
• 极化性: 40.799404 Å^3
• 极化表面积: 65.76 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: 1
• Log P: 0.95
• LOG S: -2.68
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 6