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

• ChemBase编号: 842282
• 分子式: C24H23F2N5
• 平均质量: 419.4697264
• 单一同位素质量: 419.1921522
• SMILES: n1(c2c(cn1)C(NCc1c(n3nccc3)ccc(c1)C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Cc1ccc(c(c1)CNC1CCCc2c1cnn2c1cc(F)cc(c1)F)n1cccn1
• InChI: InChI=1S/C24H23F2N5/c1-16-6-7-23(30-9-3-8-28-30)17(10-16)14-27-22-4-2-5-24-21(22)15-29-31(24)20-12-18(25)11-19(26)13-20/h3,6-13,15,22,27H,2,4-5,14H2,1H3
• InChIKey: PAXBGHBOEAMSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-[5-methyl-2-(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): 2.0120492
• LogD (pH = 7.4): 3.572581
• Log P: 4.9794164
• 摩尔折射率: 118.3293 cm^3
• 极化性: 45.060184 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: 4.57
• LOG S: -6.42
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5