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

• ChemBase编号: 402142
• 分子式: C22H21FN6
• 平均质量: 388.4407432
• 单一同位素质量: 388.18117292
• SMILES: n1(c2c(cn1)C(NCc1c(n3nccc3)ccc(c1)F)CCC2)c1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCCc2c1cnn2c1ccccn1)n1cccn1
• InChI: InChI=1S/C22H21FN6/c23-17-8-9-20(28-12-4-11-26-28)16(13-17)14-25-19-5-3-6-21-18(19)15-27-29(21)22-7-1-2-10-24-22/h1-2,4,7-13,15,19,25H,3,5-6,14H2
• InChIKey: YSKJDGSOBUHKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-1-(2-pyridinyl)-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): 0.8819653
• LogD (pH = 7.4): 2.549174
• Log P: 3.7000785
• 摩尔折射率: 111.2283 cm^3
• 极化性: 42.077087 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: 3.18
• LOG S: -4.98
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5