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

• ChemBase编号: 467074
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: n1[nH]c2c(c1CNC(=O)CC1N(Cc3cc(c(cc3)OC)C)CCNC1=O)CCCCC2
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C24H33N5O3/c1-16-12-17(8-9-22(16)32-2)15-29-11-10-25-24(31)21(29)13-23(30)26-14-20-18-6-4-3-5-7-19(18)27-28-20/h8-9,12,21H,3-7,10-11,13-15H2,1-2H3,(H,25,31)(H,26,30)(H,27,28)
• InChIKey: DKZDLUXLBQFUCS-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-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.579269
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2881585
• LogD (pH = 7.4): 2.0786245
• Log P: 2.108316
• 摩尔折射率: 124.0803 cm^3
• 极化性: 47.287758 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: 3.01
• LOG S: -2.97
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6