3-{5-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase编号: 398446
• 分子式: C22H17F2N5O3
• 平均质量: 437.3988864
• 单一同位素质量: 437.12994587
• SMILES: N1(C(=O)c2noc(c2)COc2cc(c(cc2)F)F)C(c2c(nc[nH]2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccnc1)[nH]cn2)c1noc(c1)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H17F2N5O3/c23-16-4-3-14(8-17(16)24)31-11-15-9-19(28-32-15)22(30)29-7-5-18-20(27-12-26-18)21(29)13-2-1-6-25-10-13/h1-4,6,8-10,12,21H,5,7,11H2,(H,26,27)
• InChIKey: YPVZTSXLXINHNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• IUPAC传统名: 3-{5-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• 别名: 5-({5-[(3,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(3-pyridinyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.117254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3179967
• LogD (pH = 7.4): 1.9352313
• Log P: 1.9561247
• 摩尔折射率: 109.6885 cm^3
• 极化性: 40.656403 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -5.37
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5