5-fluoro-2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 862876
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)c2n(nc1)CCCC2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C19H20FN5O/c20-12-6-7-14-15(10-12)23-18(22-14)17-5-3-8-24(17)19(26)13-11-21-25-9-2-1-4-16(13)25/h6-7,10-11,17H,1-5,8-9H2,(H,22,23)
• InChIKey: LXVGNMIHYJNCGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-2-pyrrolidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.466995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1273675
• LogD (pH = 7.4): 2.2349613
• Log P: 2.2365713
• 摩尔折射率: 106.7291 cm^3
• 极化性: 36.666473 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.95
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2