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

• ChemBase编号: 716204
• 分子式: C23H21F2N5
• 平均质量: 405.4431464
• 单一同位素质量: 405.17650214
• SMILES: n1(c2c(cn1)C(NCc1ccc(n3nccc3)cc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H21F2N5/c24-17-11-18(25)13-20(12-17)30-23-4-1-3-22(21(23)15-28-30)26-14-16-5-7-19(8-6-16)29-10-2-9-27-29/h2,5-13,15,22,26H,1,3-4,14H2
• InChIKey: GHFGSCOZQCYEQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-[4-(1H-pyrazol-1-yl)benzyl]-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): 1.519665
• LogD (pH = 7.4): 3.1005328
• Log P: 4.4659953
• 摩尔折射率: 113.2881 cm^3
• 极化性: 43.296967 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: 4.07
• LOG S: -6.39
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5