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

• ChemBase编号: 776183
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cc2[nH]c(=O)[nH]n2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H22N6O3/c1-28-14-4-2-3-13(9-14)15-11-20-23-18(15)12-5-7-25(8-6-12)17(26)10-16-21-19(27)24-22-16/h2-4,9,11-12H,5-8,10H2,1H3,(H,20,23)(H2,21,22,24,27)
• InChIKey: LVMJWJBJLLQKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[4-(3-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8792555
• LogD (pH = 7.4): 0.8468467
• Log P: 0.87975425
• 摩尔折射率: 103.1522 cm^3
• 极化性: 40.014538 Å^3
• 极化表面积: 111.71 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: 5
• 质子供体: 3
• Log P: 0.48
• LOG S: -2.4
• 极化表面积: 119.76 Å^2
• 可自由旋转的化学键: 5