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

• ChemBase编号: 675784
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(n(nc1C(C)C)CC(O)CC)Cc1n2c(nc1C)cccc2
• Canonical SMILES: CCC(Cn1nc(nc1Cc1c(C)nc2n1cccc2)C(C)C)O
• InChI: InChI=1S/C18H25N5O/c1-5-14(24)11-23-17(20-18(21-23)12(2)3)10-15-13(4)19-16-8-6-7-9-22(15)16/h6-9,12,14,24H,5,10-11H2,1-4H3
• InChIKey: JNBIZPNQWFVCNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.727871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8350384
• LogD (pH = 7.4): 2.609318
• Log P: 2.641311
• 摩尔折射率: 106.7064 cm^3
• 极化性: 35.682068 Å^3
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.42
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 6