N-[1-(4-methoxyphenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]-1-methylcyclopropane-1-carboxamide

• ChemBase编号: 372552
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(nn(c2c1c(N1CCOCC1)ccc2)c1ccc(cc1)OC)NC(=O)C1(CC1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1cccc2N1CCOCC1)NC(=O)C1(C)CC1
• InChI: InChI=1S/C23H26N4O3/c1-23(10-11-23)22(28)24-21-20-18(26-12-14-30-15-13-26)4-3-5-19(20)27(25-21)16-6-8-17(29-2)9-7-16/h3-9H,10-15H2,1-2H3,(H,24,25,28)
• InChIKey: LVPIFTBQFUUUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]-1-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-4-(morpholin-4-yl)indazol-3-yl]-1-methylcyclopropane-1-carboxamide
• 别名: N-[1-(4-methoxyphenyl)-4-morpholin-4-yl-1H-indazol-3-yl]-1-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.258789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.977787
• LogD (pH = 7.4): 3.9777355
• Log P: 3.9777927
• 摩尔折射率: 117.7904 cm^3
• 极化性: 45.57032 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.58
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5