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

• ChemBase编号: 726581
• 分子式: C24H21F2N5O
• 平均质量: 433.4532464
• 单一同位素质量: 433.17141676
• SMILES: n1(c2c(cn1)C(NCc1ccc(Oc3ncccn3)cc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NCc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C24H21F2N5O/c25-17-11-18(26)13-19(12-17)31-23-4-1-3-22(21(23)15-30-31)29-14-16-5-7-20(8-6-16)32-24-27-9-2-10-28-24/h2,5-13,15,22,29H,1,3-4,14H2
• InChIKey: SJWNHYWEDISMFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-[4-(2-pyrimidinyloxy)benzyl]-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): 1.7677065
• LogD (pH = 7.4): 3.4075065
• Log P: 4.6357393
• 摩尔折射率: 117.7775 cm^3
• 极化性: 44.78491 Å^3
• 极化表面积: 64.86 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: 6
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.83
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6