[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)(oxolan-3-ylmethyl)amine

• ChemBase编号: 623335
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: n1n(c(cc1C)C)CCCN(CC1COCC1)C
• Canonical SMILES: CN(CC1COCC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C14H25N3O/c1-12-9-13(2)17(15-12)7-4-6-16(3)10-14-5-8-18-11-14/h9,14H,4-8,10-11H2,1-3H3
• InChIKey: PXCYVNWVLWLFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)(oxolan-3-ylmethyl)amine
• IUPAC传统名: [3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)(oxolan-3-ylmethyl)amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(tetrahydrofuran-3-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6472793
• LogD (pH = 7.4): -1.877797
• Log P: 0.8294165
• 摩尔折射率: 86.1808 cm^3
• 极化性: 28.64198 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.27
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6