3-cyclopropyl-5-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-1H-1,2,4-triazole

• ChemBase编号: 630642
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n1c(c2c3c(nc(c2)C2CC2)onc3C)[nH]nc1C1CC1
• Canonical SMILES: Cc1noc2c1c(cc(n2)C1CC1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H15N5O/c1-7-12-10(14-17-13(18-19-14)9-4-5-9)6-11(8-2-3-8)16-15(12)21-20-7/h6,8-9H,2-5H2,1H3,(H,17,18,19)
• InChIKey: XPNZLYLDXGDKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl}-1H-1,2,4-triazole
• 别名: 6-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-3-methylisoxazolo[5,4-b]pyridine

理论计算性质

JChem

• Acid pKa: 7.565582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7077441
• LogD (pH = 7.4): 2.493578
• Log P: 2.7113998
• 摩尔折射率: 88.1923 cm^3
• 极化性: 29.678946 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.51
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3