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

• ChemBase编号: 531738
• 分子式: C25H27N5
• 平均质量: 397.51538
• 单一同位素质量: 397.22664589
• SMILES: n1(c2c(cn1)C(NCc1n(ccc1)c1cnccc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)n1ncc2c1CCCC2NCc1cccn1c1cccnc1
• InChI: InChI=1S/C25H27N5/c1-18-7-3-11-24(19(18)2)30-25-12-4-10-23(22(25)17-28-30)27-16-21-9-6-14-29(21)20-8-5-13-26-15-20/h3,5-9,11,13-15,17,23,27H,4,10,12,16H2,1-2H3
• InChIKey: XDYDWVRZKWWNCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-{[1-(3-pyridinyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8860265
• LogD (pH = 7.4): 3.785016
• Log P: 4.785463
• 摩尔折射率: 132.049 cm^3
• 极化性: 47.60886 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.75
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5