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

• ChemBase编号: 369893
• 分子式: C23H22FN5
• 平均质量: 387.4526832
• 单一同位素质量: 387.18592395
• SMILES: n1(c2c(cn1)C(NCc1cc(n3nccc3)ccc1)CCC2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc2c1CCCC2NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H22FN5/c24-20-8-1-2-10-23(20)29-22-11-4-9-21(19(22)16-27-29)25-15-17-6-3-7-18(14-17)28-13-5-12-26-28/h1-3,5-8,10,12-14,16,21,25H,4,9,11,15H2
• InChIKey: KFWJXWUYLIYJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2-fluorophenyl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2-fluorophenyl)-N-[3-(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): 1.3265895
• LogD (pH = 7.4): 2.8545954
• Log P: 4.323293
• 摩尔折射率: 113.0717 cm^3
• 极化性: 43.663 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: 3.86
• LOG S: -5.91
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5