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

• ChemBase编号: 335720
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: c12c(n(nc2)c2ccc(cc2)C)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)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C25H35N5O2/c1-17-6-8-19(9-7-17)30-22-15-25(2,3)14-21(20(22)16-26-30)27-23(31)18-10-12-29(13-11-18)24(32)28(4)5/h6-9,16,18,21H,10-15H2,1-5H3,(H,27,31)
• InChIKey: WRVXSFKGMYWKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-[6,6-dimethyl-1-(4-methylphenyl)-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: 15.524626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.684304
• LogD (pH = 7.4): 2.6843793
• Log P: 2.6843803
• 摩尔折射率: 127.0827 cm^3
• 极化性: 48.80211 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: 3.21
• LOG S: -6.6
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3