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

• ChemBase编号: 771565
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)/C=C/c2cn(nc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C20H22N6O2/c1-24-14-15(13-21-24)7-8-18(27)25-11-9-16(10-12-25)19-22-23-20(28)26(19)17-5-3-2-4-6-17/h2-8,13-14,16H,9-12H2,1H3,(H,23,28)/b8-7+
• InChIKey: YKLQDUNVIUULKI-BQYQJAHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8224894
• LogD (pH = 7.4): 1.8202423
• Log P: 1.8225883
• 摩尔折射率: 117.157 cm^3
• 极化性: 39.56356 Å^3
• 极化表面积: 82.83 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: 1
• Log P: -0.07
• LOG S: -3.21
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 4