[(2-chlorophenyl)methyl](2-methoxyethyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 677110
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1c(Cl)cccc1)CCOC
• Canonical SMILES: COCCN(Cc1ccccc1Cl)Cc1cn(nc1C)CC=C
• InChI: InChI=1S/C18H24ClN3O/c1-4-9-22-14-17(15(2)20-22)13-21(10-11-23-3)12-16-7-5-6-8-18(16)19/h4-8,14H,1,9-13H2,2-3H3
• InChIKey: UAZVRVDRJXBCLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chlorophenyl)methyl](2-methoxyethyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(2-chlorophenyl)methyl](2-methoxyethyl){[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(2-chlorobenzyl)-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2045357
• LogD (pH = 7.4): 3.3968585
• Log P: 3.486665
• 摩尔折射率: 107.7192 cm^3
• 极化性: 37.058678 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.72
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9