1-(3,5-dimethylphenyl)-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 736840
• 分子式: C24H26N6
• 平均质量: 398.50344
• 单一同位素质量: 398.22189486
• SMILES: n1(c2c(cn1)C(NCc1n(c3ncccn3)ccc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NCc1cccn1c1ncccn1
• InChI: InChI=1S/C24H26N6/c1-17-12-18(2)14-20(13-17)30-23-8-3-7-22(21(23)16-28-30)27-15-19-6-4-11-29(19)24-25-9-5-10-26-24/h4-6,9-14,16,22,27H,3,7-8,15H2,1-2H3
• InChIKey: FDGRGVMJXJCOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-dimethylphenyl)-N-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-dimethylphenyl)-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.080614
• LogD (pH = 7.4): 3.7954488
• Log P: 4.758411
• 摩尔折射率: 130.8162 cm^3
• 极化性: 46.00074 Å^3
• 极化表面积: 60.56 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: 6
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.86
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5