1-(4-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 680990
• 分子式: C19H18FN3OS
• 平均质量: 355.4291232
• 单一同位素质量: 355.11546143
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(sc1)C(=O)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H18FN3OS/c1-12(24)18-7-13(11-25-18)9-23-6-5-17-16(10-23)19(22-21-17)14-3-2-4-15(20)8-14/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,21,22)
• InChIKey: UXHVXVNEKCUIAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.232682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2360835
• LogD (pH = 7.4): 3.263553
• Log P: 3.3207943
• 摩尔折射率: 98.4715 cm^3
• 极化性: 37.808376 Å^3
• 极化表面积: 48.99 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.43
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4