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

• ChemBase编号: 605433
• 分子式: C17H32N4O
• 平均质量: 308.46218
• 单一同位素质量: 308.25761166
• SMILES: n1[nH]c(c(c1C)CCCN(CC(N1CCOCC1)(C)C)C)C
• Canonical SMILES: CN(CC(N1CCOCC1)(C)C)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H32N4O/c1-14-16(15(2)19-18-14)7-6-8-20(5)13-17(3,4)21-9-11-22-12-10-21/h6-13H2,1-5H3,(H,18,19)
• InChIKey: YUFCXKIURMWWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)[2-methyl-2-(morpholin-4-yl)propyl]amine
• IUPAC传统名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)[2-methyl-2-(morpholin-4-yl)propyl]amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,2-dimethyl-2-morpholin-4-ylpropan-1-amine

理论计算性质

JChem

• Acid pKa: 16.41048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7157029
• LogD (pH = 7.4): -0.7172336
• Log P: 1.7802837
• 摩尔折射率: 93.5359 cm^3
• 极化性: 35.698677 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: 2.21
• LOG S: -2.33
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7