1-(2-fluorophenyl)-N-(isoquinolin-5-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 514584
• 分子式: C23H21FN4
• 平均质量: 372.4380432
• 单一同位素质量: 372.17502491
• SMILES: n1(c2c(cn1)C(NCc1c3c(cncc3)ccc1)CCC2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc2c1CCCC2NCc1cccc2c1ccnc2
• InChI: InChI=1S/C23H21FN4/c24-20-7-1-2-9-23(20)28-22-10-4-8-21(19(22)15-27-28)26-14-17-6-3-5-16-13-25-12-11-18(16)17/h1-3,5-7,9,11-13,15,21,26H,4,8,10,14H2
• InChIKey: GCVZUSNBKMBZMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-(isoquinolin-5-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2-fluorophenyl)-N-(isoquinolin-5-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2-fluorophenyl)-N-(5-isoquinolinylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88231355
• LogD (pH = 7.4): 2.4423034
• Log P: 4.0092793
• 摩尔折射率: 109.0033 cm^3
• 极化性: 43.224277 Å^3

Provided by Chembridge

• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -6.74