2-[2-chloro-4-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)phenoxy]acetamide

• ChemBase编号: 840541
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(c(OCC(=O)N)cc1)Cl)C1CC1
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C18H21ClN4O2/c19-14-7-11(1-4-16(14)25-10-17(20)24)8-23-6-5-15-13(9-23)18(22-21-15)12-2-3-12/h1,4,7,12H,2-3,5-6,8-10H2,(H2,20,24)(H,21,22)
• InChIKey: YNZVNPDFKOVEBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-4-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[2-chloro-4-({3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)phenoxy]acetamide
• 别名: 2-{2-chloro-4-[(3-cyclopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.217238
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33958757
• LogD (pH = 7.4): 1.3188598
• Log P: 1.7030684
• 摩尔折射率: 97.3637 cm^3
• 极化性: 37.005806 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.31
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 6