N4-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 577730
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)C1CCN(C(=O)N(C)C)CC1)(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C24H33N5O2/c1-24(2)14-20(19-16-25-29(21(19)15-24)18-8-6-5-7-9-18)26-22(30)17-10-12-28(13-11-17)23(31)27(3)4/h5-9,16-17,20H,10-15H2,1-4H3,(H,26,30)
• InChIKey: GZYUZPRNWSSJBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-N~1~,N~1~-dimethyl-1,4-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.488174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1708827
• LogD (pH = 7.4): 2.170958
• Log P: 2.170959
• 摩尔折射率: 122.0415 cm^3
• 极化性: 47.039616 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -6.03
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3