[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl](2-methoxyethyl)[(4-methylphenyl)methyl]amine

• ChemBase编号: 667301
• 分子式: C16H22ClN3O
• 平均质量: 307.81838
• 单一同位素质量: 307.14514002
• SMILES: c1(nn(cc1Cl)C)CN(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1nn(cc1Cl)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C16H22ClN3O/c1-13-4-6-14(7-5-13)10-20(8-9-21-3)12-16-15(17)11-19(2)18-16/h4-7,11H,8-10,12H2,1-3H3
• InChIKey: RSZJTKPCGNVXIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl](2-methoxyethyl)[(4-methylphenyl)methyl]amine
• IUPAC传统名: [(4-chloro-1-methylpyrazol-3-yl)methyl](2-methoxyethyl)[(4-methylphenyl)methyl]amine
• 别名: N-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-2-methoxy-N-(4-methylbenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6543367
• LogD (pH = 7.4): 3.2045712
• Log P: 3.218938
• 摩尔折射率: 98.484 cm^3
• 极化性: 33.57496 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.29
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7