N-{3-hydroxy-1-[4-(propan-2-yl)phenyl]propyl}-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide

• ChemBase编号: 640132
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)NC(c1ccc(cc1)C(C)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C(C)C)NC(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C21H25N3O3/c1-14(2)15-7-9-16(10-8-15)18(11-12-25)22-20(26)13-24-21(27)17-5-3-4-6-19(17)23-24/h3-10,14,18,23,25H,11-13H2,1-2H3,(H,22,26)
• InChIKey: GPJJXULDNAGIJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-hydroxy-1-[4-(propan-2-yl)phenyl]propyl}-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide
• IUPAC传统名: N-[3-hydroxy-1-(4-isopropylphenyl)propyl]-2-(3-oxo-1H-indazol-2-yl)acetamide
• 别名: N-[3-hydroxy-1-(4-isopropylphenyl)propyl]-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.049498
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.120209
• LogD (pH = 7.4): 3.1193886
• Log P: 3.1203432
• 摩尔折射率: 106.0905 cm^3
• 极化性: 39.64207 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.65
• LOG S: -4.14
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 7