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

• ChemBase编号: 493961
• 分子式: C26H22FN5
• 平均质量: 423.4847832
• 单一同位素质量: 423.18592395
• SMILES: n1(c2c(cn1)C(NCc1ccc(C#Cc3cncnc3)cc1)CCC2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc2c1CCCC2NCc1ccc(cc1)C#Cc1cncnc1
• InChI: InChI=1S/C26H22FN5/c27-23-4-1-2-6-26(23)32-25-7-3-5-24(22(25)17-31-32)30-16-20-11-8-19(9-12-20)10-13-21-14-28-18-29-15-21/h1-2,4,6,8-9,11-12,14-15,17-18,24,30H,3,5,7,16H2
• InChIKey: VEVOGWYSKLSCEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2-fluorophenyl)-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2-fluorophenyl)-N-[4-(5-pyrimidinylethynyl)benzyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5256494
• LogD (pH = 7.4): 3.137174
• Log P: 4.435034
• 摩尔折射率: 119.2109 cm^3
• 极化性: 46.95273 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.25
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6