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

• ChemBase编号: 400709
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: n1[nH]c2c(c1CNC(=O)CC1N(Cc3cc4c(cc3)cccc4)CCNC1=O)CCC2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C24H27N5O2/c30-23(26-14-21-19-6-3-7-20(19)27-28-21)13-22-24(31)25-10-11-29(22)15-16-8-9-17-4-1-2-5-18(17)12-16/h1-2,4-5,8-9,12,22H,3,6-7,10-11,13-15H2,(H,25,31)(H,26,30)(H,27,28)
• InChIKey: CZCICWOXXRRKCI-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-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: 2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.791187
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6652551
• LogD (pH = 7.4): 1.780226
• Log P: 1.8529052
• 摩尔折射率: 119.8241 cm^3
• 极化性: 46.813683 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: 2.65
• LOG S: -2.96
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6