[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][4-methyl-4-(methylsulfanyl)pentan-2-yl]amine

• ChemBase编号: 322768
• 分子式: C15H29N3S
• 平均质量: 283.47586
• 单一同位素质量: 283.20821894
• SMILES: c1(c(n(nc1C)CC)C)CNC(CC(SC)(C)C)C
• Canonical SMILES: CCn1nc(c(c1C)CNC(CC(SC)(C)C)C)C
• InChI: InChI=1S/C15H29N3S/c1-8-18-13(4)14(12(3)17-18)10-16-11(2)9-15(5,6)19-7/h11,16H,8-10H2,1-7H3
• InChIKey: SBFRGKWZVLVIMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][4-methyl-4-(methylsulfanyl)pentan-2-yl]amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl][4-methyl-4-(methylsulfanyl)pentan-2-yl]amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methyl-4-(methylthio)pentan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6036663
• LogD (pH = 7.4): 0.5325578
• Log P: 2.5616012
• 摩尔折射率: 98.1107 cm^3
• 极化性: 33.592247 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.64
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 7