2,2-dimethyl-N-{2-methyl-3-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]phenyl}propanamide

• ChemBase编号: 392583
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: c1(C(=O)N2CCN(C(=O)c3c(c(NC(=O)C(C)(C)C)ccc3)C)CC2)nc[nH]n1
• Canonical SMILES: O=C(C(C)(C)C)Nc1cccc(c1C)C(=O)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C20H26N6O3/c1-13-14(6-5-7-15(13)23-19(29)20(2,3)4)17(27)25-8-10-26(11-9-25)18(28)16-21-12-22-24-16/h5-7,12H,8-11H2,1-4H3,(H,23,29)(H,21,22,24)
• InChIKey: JQALBKDPLHSUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{2-methyl-3-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]phenyl}propanamide
• IUPAC传统名: 2,2-dimethyl-N-{2-methyl-3-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]phenyl}propanamide
• 别名: 2,2-dimethyl-N-(2-methyl-3-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]carbonyl}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 8.226197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0296507
• LogD (pH = 7.4): 1.9712491
• Log P: 2.030451
• 摩尔折射率: 112.0506 cm^3
• 极化性: 40.402336 Å^3
• 极化表面积: 111.29 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: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -4.39
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 4