[(2-chloro-6-fluoro-3-methoxyphenyl)methyl][1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

• ChemBase编号: 685102
• 分子式: C16H21ClFN3O
• 平均质量: 325.8088432
• 单一同位素质量: 325.13571821
• SMILES: c1(c([nH]nc1C)C)C(N(Cc1c(c(ccc1F)OC)Cl)C)C
• Canonical SMILES: COc1ccc(c(c1Cl)CN(C(c1c(C)n[nH]c1C)C)C)F
• InChI: InChI=1S/C16H21ClFN3O/c1-9-15(10(2)20-19-9)11(3)21(4)8-12-13(18)6-7-14(22-5)16(12)17/h6-7,11H,8H2,1-5H3,(H,19,20)
• InChIKey: JHXMJTQXNLWUTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluoro-3-methoxyphenyl)methyl][1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC传统名: [(2-chloro-6-fluoro-3-methoxyphenyl)methyl][1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• 别名: (2-chloro-6-fluoro-3-methoxybenzyl)[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

理论计算性质

JChem

• Acid pKa: 15.016448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4083881
• LogD (pH = 7.4): 3.2460036
• Log P: 3.2798815
• 摩尔折射率: 88.5451 cm^3
• 极化性: 33.235588 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.41
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5