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

• ChemBase编号: 427237
• 分子式: C27H24N4
• 平均质量: 404.50626
• 单一同位素质量: 404.20009679
• SMILES: n1(c2c(cn1)C(NCc1c(C#Cc3ccccc3)cccc1)CCC2)c1ncccc1
• Canonical SMILES: c1ccc(cc1)C#Cc1ccccc1CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C27H24N4/c1-2-9-21(10-3-1)16-17-22-11-4-5-12-23(22)19-29-25-13-8-14-26-24(25)20-30-31(26)27-15-6-7-18-28-27/h1-7,9-12,15,18,20,25,29H,8,13-14,19H2
• InChIKey: BCELBRPCGHIFBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-phenylethynyl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[2-(2-phenylethynyl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[2-(phenylethynyl)benzyl]-1-(2-pyridinyl)-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): 2.776122
• LogD (pH = 7.4): 4.44403
• Log P: 5.5926275
• 摩尔折射率: 120.4868 cm^3
• 极化性: 47.571804 Å^3
• 极化表面积: 42.74 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: 4
• 质子供体: 1
• Log P: 4.62
• LOG S: -6.21
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6