2-[3-({[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 784882
• 分子式: C27H31N5O
• 平均质量: 441.56794
• 单一同位素质量: 441.25286064
• SMILES: n1(c2c(cn1)C(NCc1cn(c3c1cccc3)CC(=O)N)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: NC(=O)Cn1cc(c2c1cccc2)CNC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C27H31N5O/c1-18-8-4-6-10-23(18)32-25-13-27(2,3)12-22(21(25)15-30-32)29-14-19-16-31(17-26(28)33)24-11-7-5-9-20(19)24/h4-11,15-16,22,29H,12-14,17H2,1-3H3,(H2,28,33)
• InChIKey: XWZWJHFTHTVONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[3-({[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino}methyl)indol-1-yl]acetamide
• 别名: 2-[3-({[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.906315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1355273
• LogD (pH = 7.4): 2.5824883
• Log P: 4.1887393
• 摩尔折射率: 132.4485 cm^3
• 极化性: 52.52471 Å^3
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.11
• LOG S: -4.81
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 6