1-(5-{6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}-1H-1,2,4-triazol-1-yl)butan-2-ol

• ChemBase编号: 841763
• 分子式: C14H16ClN5O
• 平均质量: 305.76274
• 单一同位素质量: 305.10433784
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)c1n(ncn1)CC(O)CC
• Canonical SMILES: Cc1nc2n(c1c1ncnn1CC(CC)O)cc(cc2)Cl
• InChI: InChI=1S/C14H16ClN5O/c1-3-11(21)7-20-14(16-8-17-20)13-9(2)18-12-5-4-10(15)6-19(12)13/h4-6,8,11,21H,3,7H2,1-2H3
• InChIKey: LJASPJBTTRNDDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}-1H-1,2,4-triazol-1-yl)butan-2-ol
• IUPAC传统名: 1-(5-{6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}-1,2,4-triazol-1-yl)butan-2-ol
• 别名: 1-[5-(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.720405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2894142
• LogD (pH = 7.4): 1.4279617
• Log P: 1.4300715
• 摩尔折射率: 103.6244 cm^3
• 极化性: 31.048798 Å^3
• 极化表面积: 68.24 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.56
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 4