5-(furan-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 324708
• 分子式: C18H16F3N3O
• 平均质量: 347.3343496
• 单一同位素质量: 347.12454681
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cocc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1cocc1)(F)F
• InChI: InChI=1S/C18H16F3N3O/c19-18(20,21)14-3-1-13(2-4-14)17-15-10-24(7-5-16(15)22-23-17)9-12-6-8-25-11-12/h1-4,6,8,11H,5,7,9-10H2,(H,22,23)
• InChIKey: VZKWARQYNYGFEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(furan-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(3-furylmethyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.388802
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6610248
• LogD (pH = 7.4): 3.32739
• Log P: 3.7256575
• 摩尔折射率: 89.4495 cm^3
• 极化性: 33.589745 Å^3
• 极化表面积: 45.06 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: 4.13
• LOG S: -4.34
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 3