1-(3,5-difluorophenyl)-N-(1H-indol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 764810
• 分子式: C22H20F2N4
• 平均质量: 378.4178064
• 单一同位素质量: 378.1656031
• SMILES: n1(c2c(cn1)C(NCc1[nH]c3c(c1)cccc3)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H20F2N4/c23-15-9-16(24)11-18(10-15)28-22-7-3-6-21(19(22)13-26-28)25-12-17-8-14-4-1-2-5-20(14)27-17/h1-2,4-5,8-11,13,21,25,27H,3,6-7,12H2
• InChIKey: OEGRYFXUCRBFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-(1H-indol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-(1H-indol-2-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-(1H-indol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• Acid pKa: 15.665523
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.688076
• LogD (pH = 7.4): 3.3947682
• Log P: 4.3989396
• 摩尔折射率: 105.8904 cm^3
• 极化性: 41.421406 Å^3
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.01
• LOG S: -5.81
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 4