2-methyl-4-(3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)quinoline

• ChemBase编号: 534933
• 分子式: C23H19N5O
• 平均质量: 381.42986
• 单一同位素质量: 381.15896025
• SMILES: n1n(Cc2nnc(o2)C)ccc1c1cc(c2c3c(nc(c2)C)cccc3)ccc1
• Canonical SMILES: Cc1nnc(o1)Cn1ccc(n1)c1cccc(c1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C23H19N5O/c1-15-12-20(19-8-3-4-9-22(19)24-15)17-6-5-7-18(13-17)21-10-11-28(27-21)14-23-26-25-16(2)29-23/h3-13H,14H2,1-2H3
• InChIKey: AHYNEHJEZCMHLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)quinoline
• IUPAC传统名: 2-methyl-4-(3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-3-yl}phenyl)quinoline
• 别名: 2-methyl-4-(3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1073909
• LogD (pH = 7.4): 3.270035
• Log P: 3.2725759
• 摩尔折射率: 122.6805 cm^3
• 极化性: 45.737907 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.52
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4