N-[1-(4-methoxyphenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]morpholine-4-carboxamide

• ChemBase编号: 417622
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)c1ccc(cc1)OC)NC(=O)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1cccc2OC(C)C)NC(=O)N1CCOCC1
• InChI: InChI=1S/C22H26N4O4/c1-15(2)30-19-6-4-5-18-20(19)21(23-22(27)25-11-13-29-14-12-25)24-26(18)16-7-9-17(28-3)10-8-16/h4-10,15H,11-14H2,1-3H3,(H,23,24,27)
• InChIKey: CJVUZVACYCLYJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]morpholine-4-carboxamide
• IUPAC传统名: N-[4-isopropoxy-1-(4-methoxyphenyl)indazol-3-yl]morpholine-4-carboxamide
• 别名: N-[4-isopropoxy-1-(4-methoxyphenyl)-1H-indazol-3-yl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.03117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2634547
• LogD (pH = 7.4): 3.2633603
• Log P: 3.2634566
• 摩尔折射率: 115.5623 cm^3
• 极化性: 45.13231 Å^3
• 极化表面积: 77.85 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.63
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 5