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

• ChemBase编号: 332540
• 分子式: C17H15F2N5OS
• 平均质量: 375.3957064
• 单一同位素质量: 375.09653757
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)Nc1nccs1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1nccs1)CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H15F2N5OS/c18-12-2-1-10(7-13(12)19)16-11-8-24(5-3-14(11)22-23-16)9-15(25)21-17-20-4-6-26-17/h1-2,4,6-7H,3,5,8-9H2,(H,22,23)(H,20,21,25)
• InChIKey: JDRNLOJMNMRTMR-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-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(1,3-thiazol-2-yl)acetamide
• 别名: 2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N-1,3-thiazol-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 10.615008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.135395
• LogD (pH = 7.4): 2.5157266
• Log P: 2.5238223
• 摩尔折射率: 95.8262 cm^3
• 极化性: 35.98705 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.29
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4