N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]isoquinoline-1-carboxamide

• ChemBase编号: 784595
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1nccc2c1cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C18H20N4O2/c1-21-12-14(11-20-21)13-22(9-10-24-2)18(23)17-16-6-4-3-5-15(16)7-8-19-17/h3-8,11-12H,9-10,13H2,1-2H3
• InChIKey: LGPZYOZFQAEZKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]isoquinoline-1-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]isoquinoline-1-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]isoquinoline-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5341327
• LogD (pH = 7.4): 1.5342491
• Log P: 1.5342506
• 摩尔折射率: 103.4106 cm^3
• 极化性: 35.99507 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.15
• LOG S: -2.54
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6