5-cyclopropyl-4-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase编号: 732328
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c12c(noc1CCN(C2)Cc1c(n(nc1)C)C1CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C20H21FN4O/c1-24-20(13-5-6-13)15(10-22-24)11-25-8-7-18-17(12-25)19(23-26-18)14-3-2-4-16(21)9-14/h2-4,9-10,13H,5-8,11-12H2,1H3
• InChIKey: PHVNFHLLPWNARA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-4-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC传统名: 5-cyclopropyl-4-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-methylpyrazole
• 别名: 5-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(3-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95194954
• LogD (pH = 7.4): 2.59695
• Log P: 2.9618175
• 摩尔折射率: 110.1799 cm^3
• 极化性: 37.871437 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.46
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4