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

• ChemBase编号: 702942
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: n1[nH]c2c(c1CNC(=O)CC1N(Cc3c(F)cccc3)CCNC1=O)CCC2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H24FN5O2/c21-15-6-2-1-4-13(15)12-26-9-8-22-20(28)18(26)10-19(27)23-11-17-14-5-3-7-16(14)24-25-17/h1-2,4,6,18H,3,5,7-12H2,(H,22,28)(H,23,27)(H,24,25)
• InChIKey: RRDZYGBQYUXVBV-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-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.053483
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6332919
• LogD (pH = 7.4): 0.9987472
• Log P: 1.0061303
• 摩尔折射率: 103.5903 cm^3
• 极化性: 39.02005 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: 1.61
• LOG S: -2.15
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6