[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine

• ChemBase编号: 678005
• 分子式: C13H22ClN3O
• 平均质量: 271.78628
• 单一同位素质量: 271.14514002
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(CCCC1OCCC1)C
• Canonical SMILES: CN(Cc1[nH]nc(c1Cl)C)CCCC1CCCO1
• InChI: InChI=1S/C13H22ClN3O/c1-10-13(14)12(16-15-10)9-17(2)7-3-5-11-6-4-8-18-11/h11H,3-9H2,1-2H3,(H,15,16)
• InChIKey: SOPPZPHMHKHCJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine
• IUPAC传统名: [(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine
• 别名: N-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-N-methyl-3-(tetrahydrofuran-2-yl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 13.743585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25586444
• LogD (pH = 7.4): 1.6906838
• Log P: 1.870154
• 摩尔折射率: 75.3266 cm^3
• 极化性: 28.872032 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 2.25
• LOG S: -2.1
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6