{3-[3-cyclopropyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,2-oxazol-4-yl}methanol

• ChemBase编号: 448181
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(n(nc(n1)C1CC1)c1c2ncccc2ccc1)c1c(c(on1)C)CO
• Canonical SMILES: OCc1c(C)onc1c1nc(nn1c1cccc2c1nccc2)C1CC1
• InChI: InChI=1S/C19H17N5O2/c1-11-14(10-25)17(23-26-11)19-21-18(13-7-8-13)22-24(19)15-6-2-4-12-5-3-9-20-16(12)15/h2-6,9,13,25H,7-8,10H2,1H3
• InChIKey: FXCPOJLRNUBCMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[3-cyclopropyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,2-oxazol-4-yl}methanol
• IUPAC传统名: {3-[5-cyclopropyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazol-4-yl}methanol
• 别名: [3-(3-cyclopropyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)-5-methylisoxazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.326478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0013044
• LogD (pH = 7.4): 3.0034738
• Log P: 3.0035014
• 摩尔折射率: 107.6759 cm^3
• 极化性: 38.35042 Å^3
• 极化表面积: 89.86 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: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.14
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 4