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

• ChemBase编号: 775704
• 分子式: C17H32N4O
• 平均质量: 308.46218
• 单一同位素质量: 308.25761166
• SMILES: c1(c([nH]nc1C)C)CCN(CC(CN1CCOCC1)(C)C)C
• Canonical SMILES: CN(CC(CN1CCOCC1)(C)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H32N4O/c1-14-16(15(2)19-18-14)6-7-20(5)12-17(3,4)13-21-8-10-22-11-9-21/h6-13H2,1-5H3,(H,18,19)
• InChIKey: KRFVFFJZTCWFRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][2,2-dimethyl-3-(morpholin-4-yl)propyl]methylamine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][2,2-dimethyl-3-(morpholin-4-yl)propyl]methylamine
• 别名: (2,2-dimethyl-3-morpholin-4-ylpropyl)[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

理论计算性质

JChem

• Acid pKa: 16.278713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3329377
• LogD (pH = 7.4): -0.4778826
• Log P: 1.6701982
• 摩尔折射率: 93.5026 cm^3
• 极化性: 35.698166 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 1.83
• LOG S: -2.0
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7