2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 818745
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CC1N(C2Cc3c(C2)cccc3)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1n[nH]c2c1CCCC2)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H31N5O2/c1-28(15-21-19-8-4-5-9-20(19)26-27-21)23(30)14-22-24(31)25-10-11-29(22)18-12-16-6-2-3-7-17(16)13-18/h2-3,6-7,18,22H,4-5,8-15H2,1H3,(H,25,31)(H,26,27)
• InChIKey: QHBDAYKPJXOZIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.973455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27759793
• LogD (pH = 7.4): 1.7304107
• Log P: 1.91999
• 摩尔折射率: 120.6064 cm^3
• 极化性: 45.798985 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.82
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5