2-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 642734
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)CC(=O)NCc1occc1
• Canonical SMILES: O=C(CN1CCc2c(C1)nc([nH]2)c1cccc(c1)F)NCc1ccco1
• InChI: InChI=1S/C19H19FN4O2/c20-14-4-1-3-13(9-14)19-22-16-6-7-24(11-17(16)23-19)12-18(25)21-10-15-5-2-8-26-15/h1-5,8-9H,6-7,10-12H2,(H,21,25)(H,22,23)
• InChIKey: PCJMKTWENUYVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-N-(furan-2-ylmethyl)acetamide
• 别名: 2-[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.075435
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8870178
• LogD (pH = 7.4): 1.4403863
• Log P: 1.4557413
• 摩尔折射率: 105.4558 cm^3
• 极化性: 36.509964 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.66
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5