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

• ChemBase编号: 427600
• 分子式: C23H19N5
• 平均质量: 365.43046
• 单一同位素质量: 365.16404563
• SMILES: n1n(Cc2n(cnc2)C)ccc1c1cc(c2c3c(cnc2)cccc3)ccc1
• Canonical SMILES: Cn1cncc1Cn1ccc(n1)c1cccc(c1)c1cncc2c1cccc2
• InChI: InChI=1S/C23H19N5/c1-27-16-25-13-20(27)15-28-10-9-23(26-28)18-7-4-6-17(11-18)22-14-24-12-19-5-2-3-8-21(19)22/h2-14,16H,15H2,1H3
• InChIKey: SWFDPRQUKVMOEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9856062
• LogD (pH = 7.4): 3.536375
• Log P: 3.6028914
• 摩尔折射率: 121.4967 cm^3
• 极化性: 45.78058 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.88
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4