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

• ChemBase编号: 735092
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: C1(C(=O)N2Cc3c(noc3CC2)c2c(F)cccc2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C20H19FN4O2/c21-16-5-2-1-4-14(16)18-15-12-24(11-6-17(15)27-23-18)19(26)20(7-8-20)13-25-10-3-9-22-25/h1-5,9-10H,6-8,11-13H2
• InChIKey: VQDXDLLPNOIVDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclopropyl}methyl)-1H-pyrazole
• IUPAC传统名: 1-({1-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclopropyl}methyl)pyrazole
• 别名: 3-(2-fluorophenyl)-5-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-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): 2.387637
• LogD (pH = 7.4): 2.3877687
• Log P: 2.3877704
• 摩尔折射率: 108.967 cm^3
• 极化性: 37.820667 Å^3
• 极化表面积: 64.16 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: 1.85
• LOG S: -3.45
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4