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

• ChemBase编号: 334721
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c([nH]nc2C)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1[nH]nc(c1CN1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C)C
• InChI: InChI=1S/C20H26N6O/c1-14-18(15(2)22-21-14)13-25-11-7-8-16(12-25)19-23-24(3)20(27)26(19)17-9-5-4-6-10-17/h4-6,9-10,16H,7-8,11-13H2,1-3H3,(H,21,22)
• InChIKey: YPUHORJNHBUAAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.62
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.3437379
• LogD (pH = 7.4): 2.0559688
• Log P: 2.547574
• 摩尔折射率: 106.3501 cm^3
• 极化性: 39.950363 Å^3
• 极化表面积: 67.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.047309
• 质子受体: 4