2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 668864
• 分子式: C20H20ClN5O
• 平均质量: 381.8587
• 单一同位素质量: 381.13563797
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)NCc1ncccc1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl)NCc1ccccn1
• InChI: InChI=1S/C20H20ClN5O/c21-15-6-4-14(5-7-15)20-17-12-26(10-8-18(17)24-25-20)13-19(27)23-11-16-3-1-2-9-22-16/h1-7,9H,8,10-13H2,(H,23,27)(H,24,25)
• InChIKey: AIJZRZPTDQTWJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.273084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97807467
• LogD (pH = 7.4): 2.0131767
• Log P: 2.0701244
• 摩尔折射率: 105.8916 cm^3
• 极化性: 41.611237 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.57
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5