7-methyl-3-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinolin-2-ol

• ChemBase编号: 533772
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(nc2c(c1)ccc(c2)C)O)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1CCN(CC1)CCn1cncn1)O
• InChI: InChI=1S/C19H24N6O/c1-15-2-3-16-11-17(19(26)22-18(16)10-15)12-24-6-4-23(5-7-24)8-9-25-14-20-13-21-25/h2-3,10-11,13-14H,4-9,12H2,1H3,(H,22,26)
• InChIKey: HXWNSPDHTRITQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinolin-2-ol
• IUPAC传统名: 7-methyl-3-({4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinolin-2-ol
• 别名: 7-methyl-3-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)quinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.697404
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44113192
• LogD (pH = 7.4): 1.3317072
• Log P: 2.2667918
• 摩尔折射率: 114.0742 cm^3
• 极化性: 39.96748 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.36
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5