N-(isoquinolin-5-ylmethyl)-5-methoxy-N-methyl-1H-indazole-3-carboxamide

• ChemBase编号: 588912
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H18N4O2/c1-24(12-14-5-3-4-13-11-21-9-8-16(13)14)20(25)19-17-10-15(26-2)6-7-18(17)22-23-19/h3-11H,12H2,1-2H3,(H,22,23)
• InChIKey: WWLNUAYEZHGCNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-5-methoxy-N-methyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-5-methoxy-N-methyl-1H-indazole-3-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-5-methoxy-N-methyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.400935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2091942
• LogD (pH = 7.4): 2.3167152
• Log P: 2.3187566
• 摩尔折射率: 99.942 cm^3
• 极化性: 39.914093 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.92
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4