{[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}[1-(1-methyl-1H-pyrazol-5-yl)propyl]amine

• ChemBase编号: 484574
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: c1(n(ncc1)C)C(NCc1cc(c(c(c1)OCC)OCC=C)Cl)CC
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OCC)CNC(c1ccnn1C)CC
• InChI: InChI=1S/C19H26ClN3O2/c1-5-10-25-19-15(20)11-14(12-18(19)24-7-3)13-21-16(6-2)17-8-9-22-23(17)4/h5,8-9,11-12,16,21H,1,6-7,10,13H2,2-4H3
• InChIKey: RTZJJCPYOUMAEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}[1-(1-methyl-1H-pyrazol-5-yl)propyl]amine
• IUPAC传统名: {[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}[1-(2-methylpyrazol-3-yl)propyl]amine
• 别名: N-[4-(allyloxy)-3-chloro-5-ethoxybenzyl]-1-(1-methyl-1H-pyrazol-5-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4768592
• LogD (pH = 7.4): 3.2103064
• Log P: 3.9197862
• 摩尔折射率: 113.2848 cm^3
• 极化性: 39.584335 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.52
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 10