N-(1H-1,2,3-benzotriazol-5-yl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 559690
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1(C(=O)Nc2cc3nn[nH]c3cc2)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H22N6O2/c1-13-4-3-5-15(10-13)12-25-8-9-26(14(2)19(25)27)20(28)21-16-6-7-17-18(11-16)23-24-22-17/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,21,28)(H,22,23,24)
• InChIKey: PVMODLNSBMUXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3-benzotriazol-5-yl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(1H-1,2,3-benzotriazol-5-yl)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• 别名: N-1H-1,2,3-benzotriazol-5-yl-2-methyl-4-(3-methylbenzyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.4059894
• LogD (pH = 7.4): 2.3807592
• Log P: 2.4063258
• 摩尔折射率: 107.2701 cm^3
• 极化性: 40.827034 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.605859
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 1.67
• LOG S: -3.38
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4