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

• ChemBase编号: 554661
• 分子式: C22H20F2N6
• 平均质量: 406.4312064
• 单一同位素质量: 406.17175111
• SMILES: n1(c2c(cn1)C(NCc1n(c3ncccn3)ccc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NCc1cccn1c1ncccn1
• InChI: InChI=1S/C22H20F2N6/c23-15-10-16(24)12-18(11-15)30-21-6-1-5-20(19(21)14-28-30)27-13-17-4-2-9-29(17)22-25-7-3-8-26-22/h2-4,7-12,14,20,27H,1,5-6,13H2
• InChIKey: XYBJPKOHONQJQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-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-difluorophenyl)-N-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-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): 1.3392544
• LogD (pH = 7.4): 3.0541065
• Log P: 4.016972
• 摩尔折射率: 121.1666 cm^3
• 极化性: 41.772697 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: 2.81
• LOG S: -5.49
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5