ethyl({[5-(oxan-2-yl)thiophen-2-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 863393
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1sc(cc1)C1OCCCC1)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)C)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C19H29N3OS/c1-5-22(13-17-14(2)20-21(4)15(17)3)12-16-9-10-19(24-16)18-8-6-7-11-23-18/h9-10,18H,5-8,11-13H2,1-4H3
• InChIKey: VKCHLEFHUKMDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[5-(oxan-2-yl)thiophen-2-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ethyl({[5-(oxan-2-yl)thiophen-2-yl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.67

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0985813
• LogD (pH = 7.4): 2.8651927
• Log P: 3.5859458
• 摩尔折射率: 112.6598 cm^3
• 极化性: 38.722195 Å^3
• 极化表面积: 30.29 Å^2