{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)(oxolan-3-ylmethyl)amine

• ChemBase编号: 777622
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: c1(n[nH]c2c1CCCCC2)CN(CC1COCC1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)CC1CCOC1
• InChI: InChI=1S/C15H25N3O/c1-18(9-12-7-8-19-11-12)10-15-13-5-3-2-4-6-14(13)16-17-15/h12H,2-11H2,1H3,(H,16,17)
• InChIKey: YGXCPGJNKSLIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)(oxolan-3-ylmethyl)amine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)(oxolan-3-ylmethyl)amine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)methyl(tetrahydrofuran-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 15.423006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51021975
• LogD (pH = 7.4): 1.2564111
• Log P: 1.9799899
• 摩尔折射率: 78.4743 cm^3
• 极化性: 29.833996 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: 2.33
• LOG S: -2.1
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4