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

• ChemBase编号: 865638
• 分子式: C17H21Cl2N3O
• 平均质量: 354.27414
• 单一同位素质量: 353.10616767
• SMILES: c1(n(ncc1)C)C(NCc1cc(c(c(c1)Cl)OCC=C)Cl)CC
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)CNC(c1ccnn1C)CC
• InChI: InChI=1S/C17H21Cl2N3O/c1-4-8-23-17-13(18)9-12(10-14(17)19)11-20-15(5-2)16-6-7-21-22(16)3/h4,6-7,9-10,15,20H,1,5,8,11H2,2-3H3
• InChIKey: OSOSPPIHZCWHPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8889972
• LogD (pH = 7.4): 3.6221123
• Log P: 4.324694
• 摩尔折射率: 106.8778 cm^3
• 极化性: 37.1185 Å^3
• 极化表面积: 39.08 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: 1
• Log P: 3.47
• LOG S: -3.74
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8