N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 557539
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)CCc1c2c(n[nH]1)CCCC2)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C25H31N5O/c1-25(2)14-22(19-16-26-30(23(19)15-25)17-8-4-3-5-9-17)27-24(31)13-12-21-18-10-6-7-11-20(18)28-29-21/h3-5,8-9,16,22H,6-7,10-15H2,1-2H3,(H,27,31)(H,28,29)
• InChIKey: KUFBVBRJVUSGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.299913
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.016027
• LogD (pH = 7.4): 4.0169764
• Log P: 4.0169883
• 摩尔折射率: 123.6741 cm^3
• 极化性: 47.259434 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.86
• LOG S: -7.03
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5