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

• ChemBase编号: 664065
• 分子式: C20H19F2N5O
• 平均质量: 383.3945664
• 单一同位素质量: 383.15576669
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)NCc1ncccc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)NCc1ccccn1
• InChI: InChI=1S/C20H19F2N5O/c21-16-5-4-13(9-17(16)22)20-15-11-27(8-6-18(15)25-26-20)12-19(28)24-10-14-3-1-2-7-23-14/h1-5,7,9H,6,8,10-12H2,(H,24,28)(H,25,26)
• InChIKey: VYVNFXLWDQXISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[3-(3,4-difluorophenyl)-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: 12.565649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8271018
• LogD (pH = 7.4): 1.7135855
• Log P: 1.7514837
• 摩尔折射率: 101.5196 cm^3
• 极化性: 39.07538 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: 1.51
• LOG S: -1.99
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5