N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 576949
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: n1[nH]c2c(c1CNC(=O)CC1N(Cc3ccc(c4ccccc4)cc3)CCNC1=O)CCC2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C26H29N5O2/c32-25(28-16-23-21-7-4-8-22(21)29-30-23)15-24-26(33)27-13-14-31(24)17-18-9-11-20(12-10-18)19-5-2-1-3-6-19/h1-3,5-6,9-12,24H,4,7-8,13-17H2,(H,27,33)(H,28,32)(H,29,30)
• InChIKey: HVUHSQNBANVLDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.76584
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3495439
• LogD (pH = 7.4): 2.4422536
• Log P: 2.5106537
• 摩尔折射率: 128.5101 cm^3
• 极化性: 50.26193 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.36
• LOG S: -3.56
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7