4-(1,5-dimethyl-1H-indazole-3-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 847240
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Cc1ccc2c(c1)c(nn2C)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H28N4O3/c1-15-5-6-17-16(11-15)18(21-22(17)2)19(25)24-9-10-27-14-20(26,13-24)12-23-7-3-4-8-23/h5-6,11,26H,3-4,7-10,12-14H2,1-2H3
• InChIKey: HFPUODMBUPHEQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,5-dimethyl-1H-indazole-3-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(1,5-dimethylindazole-3-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(1,5-dimethyl-1H-indazol-3-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0841122
• LogD (pH = 7.4): -0.4905402
• Log P: 1.1166232
• 摩尔折射率: 115.3168 cm^3
• 极化性: 40.805702 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.6
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3