[(5-chloro-2-methoxyphenyl)methyl](ethyl){[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 678828
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: c1(c(n(nc1)CC=C)C)CN(Cc1c(ccc(c1)Cl)OC)CC
• Canonical SMILES: C=CCn1ncc(c1C)CN(Cc1cc(Cl)ccc1OC)CC
• InChI: InChI=1S/C18H24ClN3O/c1-5-9-22-14(3)16(11-20-22)13-21(6-2)12-15-10-17(19)7-8-18(15)23-4/h5,7-8,10-11H,1,6,9,12-13H2,2-4H3
• InChIKey: IOVASMCQHWMYDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2-methoxyphenyl)methyl](ethyl){[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(5-chloro-2-methoxyphenyl)methyl](ethyl){[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: N-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-(5-chloro-2-methoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9725661
• LogD (pH = 7.4): 3.533095
• Log P: 3.8009682
• 摩尔折射率: 108.4457 cm^3
• 极化性: 37.034256 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.17
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8