3-[3-(1,4-oxazepan-4-yl)propyl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 789387
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: n1[nH]c(c2c1CCCC2)CCCN1CCCOCC1
• Canonical SMILES: O1CCCN(CC1)CCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C15H25N3O/c1-2-6-14-13(5-1)15(17-16-14)7-3-8-18-9-4-11-19-12-10-18/h1-12H2,(H,16,17)
• InChIKey: AQACBUZVLBXGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1,4-oxazepan-4-yl)propyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-[3-(1,4-oxazepan-4-yl)propyl]-4,5,6,7-tetrahydro-2H-indazole
• 别名: 3-[3-(1,4-oxazepan-4-yl)propyl]-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 16.241093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0351162
• LogD (pH = 7.4): 0.7074008
• Log P: 1.8837795
• 摩尔折射率: 78.6739 cm^3
• 极化性: 29.75639 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.35
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4