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

• ChemBase编号: 411344
• 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(Cc2c(n[nH]c2)c2ccccc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H26N6O/c1-2-26-18(22-24-20(26)27)12-15-8-10-25(11-9-15)14-17-13-21-23-19(17)16-6-4-3-5-7-16/h3-7,13,15H,2,8-12,14H2,1H3,(H,21,23)(H,24,27)
• InChIKey: CTSABCZHVZRDQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.531132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45006943
• LogD (pH = 7.4): 1.1367582
• Log P: 2.609756
• 摩尔折射率: 106.1765 cm^3
• 极化性: 41.482025 Å^3
• 极化表面积: 76.62 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: 1.06
• LOG S: -2.78
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 6