[(1,5-dimethyl-1H-indazol-3-yl)methyl](5-methylhex-5-en-2-yl)amine

• ChemBase编号: 671775
• 分子式: C17H25N3
• 平均质量: 271.4005
• 单一同位素质量: 271.20484782
• SMILES: n1n(c2c(c1CNC(CCC(=C)C)C)cc(cc2)C)C
• Canonical SMILES: CC(=C)CCC(NCc1nn(c2c1cc(C)cc2)C)C
• InChI: InChI=1S/C17H25N3/c1-12(2)6-8-14(4)18-11-16-15-10-13(3)7-9-17(15)20(5)19-16/h7,9-10,14,18H,1,6,8,11H2,2-5H3
• InChIKey: QYDIBGWUFSYGJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-indazol-3-yl)methyl](5-methylhex-5-en-2-yl)amine
• IUPAC传统名: [(1,5-dimethylindazol-3-yl)methyl](5-methylhex-5-en-2-yl)amine
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-methylhex-5-en-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6271147
• LogD (pH = 7.4): 2.0426872
• Log P: 3.6976418
• 摩尔折射率: 96.2756 cm^3
• 极化性: 34.280445 Å^3
• 极化表面积: 29.85 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: 1
• Log P: 3.85
• LOG S: -3.46
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6