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

• ChemBase编号: 433366
• 分子式: C25H23F2N5
• 平均质量: 431.4804264
• 单一同位素质量: 431.1921522
• SMILES: n1(c2c(cn1)C(NCc1cnc(nc1)c1c(C)cccc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NCc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C25H23F2N5/c1-16-5-2-3-6-21(16)25-29-13-17(14-30-25)12-28-23-7-4-8-24-22(23)15-31-32(24)20-10-18(26)9-19(27)11-20/h2-3,5-6,9-11,13-15,23,28H,4,7-8,12H2,1H3
• InChIKey: IPMRXXGDSYIMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-{[2-(2-methylphenyl)-5-pyrimidinyl]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): 2.5825713
• LogD (pH = 7.4): 4.336835
• Log P: 5.0987434
• 摩尔折射率: 132.043 cm^3
• 极化性: 46.469456 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -6.61
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5