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

• ChemBase编号: 542318
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(OCC(=O)N)ccc(c1)Cl)C1CCC1
• Canonical SMILES: NC(=O)COc1ccc(cc1CN1CCc2c(C1)c(n[nH]2)C1CCC1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c20-14-4-5-17(26-11-18(21)25)13(8-14)9-24-7-6-16-15(10-24)19(23-22-16)12-2-1-3-12/h4-5,8,12H,1-3,6-7,9-11H2,(H2,21,25)(H,22,23)
• InChIKey: VAXJHEJOKSOFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-chloro-2-({3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[4-chloro-2-({3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)phenoxy]acetamide
• 别名: 2-{4-chloro-2-[(3-cyclobutyl-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: 14.373186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0387343
• LogD (pH = 7.4): 2.0870702
• Log P: 2.1476371
• 摩尔折射率: 101.9647 cm^3
• 极化性: 38.81503 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: 2.44
• LOG S: -4.01
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 6