4-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 571636
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C21H26N4O2/c1-15-7-9-16(10-8-15)13-24-11-12-25(14-19(24)26)21(27)20-17-5-3-4-6-18(17)23(2)22-20/h7-10H,3-6,11-14H2,1-2H3
• InChIKey: RJZLCSRRKSDTBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Log P: 2.486059
• 摩尔折射率: 116.3599 cm^3
• 极化性: 39.27195 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 18.402092
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.486056
• LogD (pH = 7.4): 2.486059

Provided by Chembridge

• Log P: 1.02
• LOG S: -2.74
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0