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

• ChemBase编号: 467310
• 分子式: C23H30FN5O3
• 平均质量: 443.5144032
• 单一同位素质量: 443.23326807
• SMILES: n1[nH]c2c(c1CNC(=O)CC1N(Cc3c(cc(cc3)OC)F)CCNC1=O)CCCCC2
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C23H30FN5O3/c1-32-16-8-7-15(18(24)11-16)14-29-10-9-25-23(31)21(29)12-22(30)26-13-20-17-5-3-2-4-6-19(17)27-28-20/h7-8,11,21H,2-6,9-10,12-14H2,1H3,(H,25,31)(H,26,30)(H,27,28)
• InChIKey: CHMHJBBEOAPKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-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: 12.885278
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5303322
• LogD (pH = 7.4): 1.7342571
• Log P: 1.7375964
• 摩尔折射率: 119.2555 cm^3
• 极化性: 45.22685 Å^3
• 极化表面积: 99.35 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: 5
• 质子供体: 3
• Log P: 2.79
• LOG S: -2.63
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6