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

• ChemBase编号: 396788
• 分子式: C26H29N5O
• 平均质量: 427.54136
• 单一同位素质量: 427.23721057
• SMILES: n1(c2c(cn1)C(NCc1cn(c3c1cccc3)CC(=O)N)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: NC(=O)Cn1cc(c2c1cccc2)CNC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C26H29N5O/c1-17-7-5-11-23(18(17)2)31-25-12-6-9-22(21(25)14-29-31)28-13-19-15-30(16-26(27)32)24-10-4-3-8-20(19)24/h3-5,7-8,10-11,14-15,22,28H,6,9,12-13,16H2,1-2H3,(H2,27,32)
• InChIKey: LISKTHGLIAROMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[3-({[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)indol-1-yl]acetamide
• 别名: 2-[3-({[1-(2,3-dimethylphenyl)-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: 15.90799
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0947808
• LogD (pH = 7.4): 2.592233
• Log P: 4.115094
• 摩尔折射率: 128.466 cm^3
• 极化性: 50.598 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: 3.52
• LOG S: -4.54
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 6