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

• ChemBase编号: 535483
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-14-7-8-17-16(13-14)18(22-21-17)20(26)24-11-9-23(10-12-24)19(25)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3,(H,21,22)
• InChIKey: FGYBGLSZLGYCHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzoylpiperazine-1-carbonyl)-5-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-(4-benzoylpiperazine-1-carbonyl)-5-methyl-4,5,6,7-tetrahydro-2H-indazole
• 别名: 3-[(4-benzoylpiperazin-1-yl)carbonyl]-5-methyl-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 11.253188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0366995
• LogD (pH = 7.4): 2.0367403
• Log P: 2.0368009
• 摩尔折射率: 101.0935 cm^3
• 极化性: 37.374058 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: 2.31
• LOG S: -3.74
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2