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

• ChemBase编号: 724354
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CC(=O)N(c2c(Cl)cccc2)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCN(C(=O)C1)c1ccccc1Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-12-6-7-15-13(10-12)18(22-21-15)19(26)23-8-9-24(17(25)11-23)16-5-3-2-4-14(16)20/h2-5,12H,6-11H2,1H3,(H,21,22)
• InChIKey: QSRGVSZLRSUCTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.219574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3173835
• LogD (pH = 7.4): 2.317418
• Log P: 2.3174837
• 摩尔折射率: 100.4153 cm^3
• 极化性: 37.652428 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.58
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2