[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(3-methoxyphenyl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 497008
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(Cc1c(C)nn(c1Cl)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H22ClN3O/c1-5-9-21(11-14-7-6-8-15(10-14)22-4)12-16-13(2)19-20(3)17(16)18/h5-8,10H,1,9,11-12H2,2-4H3
• InChIKey: UGOIITQLNXDFTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(3-methoxyphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][(3-methoxyphenyl)methyl]prop-2-en-1-ylamine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(3-methoxybenzyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1583178
• LogD (pH = 7.4): 3.0513918
• Log P: 3.0909798
• 摩尔折射率: 103.14 cm^3
• 极化性: 35.158085 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: 3.7
• LOG S: -3.69
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7