{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(5-methylhex-5-en-2-yl)amine

• ChemBase编号: 392729
• 分子式: C16H27N3
• 平均质量: 261.40568
• 单一同位素质量: 261.22049788
• SMILES: n1[nH]c2c(c1CNC(CCC(=C)C)C)CCCCC2
• Canonical SMILES: CC(NCc1n[nH]c2c1CCCCC2)CCC(=C)C
• InChI: InChI=1S/C16H27N3/c1-12(2)9-10-13(3)17-11-16-14-7-5-4-6-8-15(14)18-19-16/h13,17H,1,4-11H2,2-3H3,(H,18,19)
• InChIKey: UAEGGZMEFMDPMW-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}(5-methylhex-5-en-2-yl)amine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(5-methylhex-5-en-2-yl)amine
• 别名: (1,4-dimethylpent-4-en-1-yl)(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 15.423741
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.7594114
• LogD (pH = 7.4): 2.343016
• Log P: 3.702583
• 摩尔折射率: 81.8054 cm^3
• 极化性: 31.49513 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.62
• LOG S: -3.19
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 6