[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amine

• ChemBase编号: 518060
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1n(c(cc1C)C)CCCN(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c1-17-15-18(2)23(20-17)7-4-6-22(16-19-5-3-12-25-19)9-8-21-10-13-24-14-11-21/h3,5,12,15H,4,6-11,13-14,16H2,1-2H3
• InChIKey: URHPKSHDCLJYIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: [3-(3,5-dimethylpyrazol-1-yl)propyl](furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-furylmethyl)-N-(2-morpholin-4-ylethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6048801
• LogD (pH = 7.4): 0.1197593
• Log P: 1.3955054
• 摩尔折射率: 111.6842 cm^3
• 极化性: 38.467815 Å^3
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.08
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 9