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

• ChemBase编号: 671592
• 分子式: C22H17N5O
• 平均质量: 367.40328
• 单一同位素质量: 367.14331019
• SMILES: c1(nc(on1)C)Cn1nc(cc1)c1cc(c2c3c(cnc2)cccc3)ccc1
• Canonical SMILES: Cc1onc(n1)Cn1ccc(n1)c1cccc(c1)c1cncc2c1cccc2
• InChI: InChI=1S/C22H17N5O/c1-15-24-22(26-28-15)14-27-10-9-21(25-27)17-7-4-6-16(11-17)20-13-23-12-18-5-2-3-8-19(18)20/h2-13H,14H2,1H3
• InChIKey: GXFFSGCQRQJDJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.920499
• LogD (pH = 7.4): 4.0074553
• Log P: 4.0087147
• 摩尔折射率: 118.3352 cm^3
• 极化性: 43.968327 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: 3.31
• LOG S: -4.71
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4