2-(1-benzyl-3-oxopiperazin-2-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}acetamide

• ChemBase编号: 466992
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n1[nH]c2c(c1CNC(=O)CC1N(Cc3ccccc3)CCNC1=O)CCCCC2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C22H29N5O2/c28-21(24-14-19-17-9-5-2-6-10-18(17)25-26-19)13-20-22(29)23-11-12-27(20)15-16-7-3-1-4-8-16/h1,3-4,7-8,20H,2,5-6,9-15H2,(H,23,29)(H,24,28)(H,25,26)
• InChIKey: ZABHEUKIQIDQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}acetamide
• 别名: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.747698
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.65445024
• LogD (pH = 7.4): 1.6934739
• Log P: 1.7525657
• 摩尔折射率: 112.5759 cm^3
• 极化性: 42.99767 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.59
• LOG S: -2.42
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6