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

• ChemBase编号: 618580
• 分子式: C20H16FN5O
• 平均质量: 361.3723432
• 单一同位素质量: 361.13388838
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1Cc2c(n[nH]c2CC1)c1c(F)cccc1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C20H16FN5O/c21-15-6-2-1-5-13(15)19-14-11-26(10-8-16(14)23-24-19)20(27)17-12-25-9-4-3-7-18(25)22-17/h1-7,9,12H,8,10-11H2,(H,23,24)
• InChIKey: QOQIBPYTAFVMMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.335367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3745022
• LogD (pH = 7.4): 2.3789575
• Log P: 2.379015
• 摩尔折射率: 101.0143 cm^3
• 极化性: 37.928 Å^3
• 极化表面积: 66.29 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: 2.64
• LOG S: -5.2
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2