1-(3-hydroxyphenyl)-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 501826
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)C1CN(C(=O)C1)c1cc(O)ccc1
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)C1CN(C(=O)C1)c1cccc(c1)O)nn2C)C
• InChI: InChI=1S/C22H24N4O4/c1-13(2)30-18-9-5-8-17-20(18)21(24-25(17)3)23-22(29)14-10-19(28)26(12-14)15-6-4-7-16(27)11-15/h4-9,11,13-14,27H,10,12H2,1-3H3,(H,23,24,29)
• InChIKey: WJYFJYGTJUFOHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxyphenyl)-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-hydroxyphenyl)-N-(4-isopropoxy-1-methylindazol-3-yl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-hydroxyphenyl)-N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.207093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4682333
• LogD (pH = 7.4): 2.4616444
• Log P: 2.4683208
• 摩尔折射率: 124.4515 cm^3
• 极化性: 43.680912 Å^3
• 极化表面积: 96.69 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: 2
• Log P: 2.51
• LOG S: -4.32
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5