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

• ChemBase编号: 666205
• 分子式: C28H27N5
• 平均质量: 433.54748
• 单一同位素质量: 433.22664589
• SMILES: n1(c2c(cn1)C(NCc1ccc(C#Cc3cncnc3)cc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)n1ncc2c1CCCC2NCc1ccc(cc1)C#Cc1cncnc1
• InChI: InChI=1S/C28H27N5/c1-20-5-3-7-27(21(20)2)33-28-8-4-6-26(25(28)18-32-33)31-17-23-12-9-22(10-13-23)11-14-24-15-29-19-30-16-24/h3,5,7,9-10,12-13,15-16,18-19,26,31H,4,6,8,17H2,1-2H3
• InChIKey: QAXILEHRVYJPJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-[4-(5-pyrimidinylethynyl)benzyl]-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): 2.408906
• LogD (pH = 7.4): 4.0197616
• Log P: 5.319175
• 摩尔折射率: 129.0769 cm^3
• 极化性: 50.874546 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -6.79
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6