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

• ChemBase编号: 578619
• 分子式: C15H17Cl2N3O
• 平均质量: 326.22098
• 单一同位素质量: 325.07486754
• SMILES: n1(c(ccn1)CNCc1cc(c(c(c1)Cl)OCC=C)Cl)C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)CNCc1ccnn1C
• InChI: InChI=1S/C15H17Cl2N3O/c1-3-6-21-15-13(16)7-11(8-14(15)17)9-18-10-12-4-5-19-20(12)2/h3-5,7-8,18H,1,6,9-10H2,2H3
• InChIKey: SMBIDANHILOEDV-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-methyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: {[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}[(2-methylpyrazol-3-yl)methyl]amine
• 别名: 1-[4-(allyloxy)-3,5-dichlorophenyl]-N-[(1-methyl-1H-pyrazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1649803
• LogD (pH = 7.4): 2.8678794
• Log P: 3.3855968
• 摩尔折射率: 97.935 cm^3
• 极化性: 33.444736 Å^3
• 极化表面积: 39.08 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: 1
• Log P: 2.63
• LOG S: -2.82
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7