4-phenyl-3-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 392058
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2cn(nc2)C(C)C)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-14(2)25-13-16(11-21-25)19(27)24-10-6-7-15(12-24)18-22-23-20(28)26(18)17-8-4-3-5-9-17/h3-5,8-9,11,13-15H,6-7,10,12H2,1-2H3,(H,23,28)
• InChIKey: UAPNUPXSDFANIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.253833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2465384
• LogD (pH = 7.4): 2.2410395
• Log P: 2.2466211
• 摩尔折射率: 116.4247 cm^3
• 极化性: 39.530655 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: -0.02
• LOG S: -3.27
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 4