2-(2-hydroxyphenoxy)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 524140
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)COc1c(O)cccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccn1)COc1ccccc1O
• InChI: InChI=1S/C20H20N4O3/c25-17-8-1-2-9-18(17)27-13-20(26)23-15-6-5-7-16-14(15)12-22-24(16)19-10-3-4-11-21-19/h1-4,8-12,15,25H,5-7,13H2,(H,23,26)
• InChIKey: BKDAWBKCDIWVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(2-hydroxyphenoxy)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• 别名: 2-(2-hydroxyphenoxy)-N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.925377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.346557
• LogD (pH = 7.4): 2.345403
• Log P: 2.3466892
• 摩尔折射率: 100.6498 cm^3
• 极化性: 38.174377 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.53
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5