2-benzyl-N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 760591
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)N1C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCNC(=O)C1Cc1ccccc1)Nc1cc(nn1C1CCCC1)C
• InChI: InChI=1S/C21H27N5O2/c1-15-13-19(26(24-15)17-9-5-6-10-17)23-21(28)25-12-11-22-20(27)18(25)14-16-7-3-2-4-8-16/h2-4,7-8,13,17-18H,5-6,9-12,14H2,1H3,(H,22,27)(H,23,28)
• InChIKey: DRAXXVRTZMJSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-benzyl-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-3-oxopiperazine-1-carboxamide
• 别名: 2-benzyl-N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.075674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2757678
• LogD (pH = 7.4): 2.276261
• Log P: 2.2762682
• 摩尔折射率: 118.4999 cm^3
• 极化性: 40.764175 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.31
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4