1-(3-aminoazepan-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 622277
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1[nH]c2c(c1CCC(=O)N1CC(N)CCCC1)CCCC2
• Canonical SMILES: NC1CCCCN(C1)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H26N4O/c17-12-5-3-4-10-20(11-12)16(21)9-8-15-13-6-1-2-7-14(13)18-19-15/h12H,1-11,17H2,(H,18,19)
• InChIKey: CZOYWJZDJOHKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-aminoazepan-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-(3-aminoazepan-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]azepan-3-amine

理论计算性质

JChem

• Acid pKa: 15.48479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7762343
• LogD (pH = 7.4): -0.77583355
• Log P: 1.2035695
• 摩尔折射率: 84.1215 cm^3
• 极化性: 32.19523 Å^3
• 极化表面积: 75.01 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: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.85
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3