N4-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 863883
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)C1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C24H33N5O2/c1-16-8-9-19(14-17(16)2)29-22-7-5-6-21(20(22)15-25-29)26-23(30)18-10-12-28(13-11-18)24(31)27(3)4/h8-9,14-15,18,21H,5-7,10-13H2,1-4H3,(H,26,30)
• InChIKey: RUWIZOOFCFCWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-[1-(3,4-dimethylphenyl)-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: 15.51007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6106544
• LogD (pH = 7.4): 2.6107345
• Log P: 2.6107354
• 摩尔折射率: 123.1002 cm^3
• 极化性: 46.8833 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: 2.62
• LOG S: -6.28
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3