5-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 392894
• 分子式: C18H14FN5O2
• 平均质量: 351.3344632
• 单一同位素质量: 351.11315293
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1Cc2c(n[nH]c2CC1)c1occc1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)N1CCc2c(C1)c(n[nH]2)c1ccco1
• InChI: InChI=1S/C18H14FN5O2/c19-17-16(20-14-5-1-2-7-24(14)17)18(25)23-8-6-12-11(10-23)15(22-21-12)13-4-3-9-26-13/h1-5,7,9H,6,8,10H2,(H,21,22)
• InChIKey: NQYFGSQTQZEPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-3-(furan-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-(2-furyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.780286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3279477
• LogD (pH = 7.4): 1.3280072
• Log P: 1.3280258
• 摩尔折射率: 93.3597 cm^3
• 极化性: 34.84895 Å^3
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.47
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 2