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

• ChemBase编号: 549632
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cc2[nH]c(=O)[nH]n2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H22N6O2/c1-12-3-2-4-14(9-12)15-11-20-23-18(15)13-5-7-25(8-6-13)17(26)10-16-21-19(27)24-22-16/h2-4,9,11,13H,5-8,10H2,1H3,(H,20,23)(H2,21,22,24,27)
• InChIKey: VBTNWJZKOVHDRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.467211
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5503476
• LogD (pH = 7.4): 1.5179394
• Log P: 1.5508469
• 摩尔折射率: 101.7302 cm^3
• 极化性: 39.24624 Å^3
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.87
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 4