[(5-chloro-2-methoxyphenyl)methyl][(1,3-dimethyl-1H-pyrazol-5-yl)methyl]ethylamine

• ChemBase编号: 778320
• 分子式: C16H22ClN3O
• 平均质量: 307.81838
• 单一同位素质量: 307.14514002
• SMILES: c1(n(nc(c1)C)C)CN(Cc1c(ccc(c1)Cl)OC)CC
• Canonical SMILES: CCN(Cc1cc(nn1C)C)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C16H22ClN3O/c1-5-20(11-15-8-12(2)18-19(15)3)10-13-9-14(17)6-7-16(13)21-4/h6-9H,5,10-11H2,1-4H3
• InChIKey: VQZOKWOZPVFTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2-methoxyphenyl)methyl][(1,3-dimethyl-1H-pyrazol-5-yl)methyl]ethylamine
• IUPAC传统名: [(5-chloro-2-methoxyphenyl)methyl][(2,5-dimethylpyrazol-3-yl)methyl]ethylamine
• 别名: (5-chloro-2-methoxybenzyl)[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]ethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5478312
• LogD (pH = 7.4): 2.8119578
• Log P: 2.9215283
• 摩尔折射率: 98.6023 cm^3
• 极化性: 33.512417 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 3.43
• LOG S: -3.37
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6