(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl](oxolan-3-ylmethyl)amine

• ChemBase编号: 396197
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: c1(cn(nc1)C)CN(CC1COCC1)CCOC
• Canonical SMILES: COCCN(Cc1cnn(c1)C)CC1COCC1
• InChI: InChI=1S/C13H23N3O2/c1-15-8-13(7-14-15)10-16(4-6-17-2)9-12-3-5-18-11-12/h7-8,12H,3-6,9-11H2,1-2H3
• InChIKey: WREZXURZOVIGPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl](oxolan-3-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl](oxolan-3-ylmethyl)amine
• 别名: (2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl](tetrahydrofuran-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6028907
• LogD (pH = 7.4): -0.8613478
• Log P: 0.31430203
• 摩尔折射率: 83.1413 cm^3
• 极化性: 27.65464 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 0.02
• LOG S: -0.06
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7