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

• ChemBase编号: 635343
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: c1(n(ncc1)C)C(NCc1c(cc(c(c1)OCC)OC(C)C)Cl)CC
• Canonical SMILES: CCOc1cc(CNC(c2ccnn2C)CC)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C19H28ClN3O2/c1-6-16(17-8-9-22-23(17)5)21-12-14-10-18(24-7-2)19(11-15(14)20)25-13(3)4/h8-11,13,16,21H,6-7,12H2,1-5H3
• InChIKey: LKTWJTTWNUWBFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9809877
• LogD (pH = 7.4): 3.6078744
• Log P: 3.9619195
• 摩尔折射率: 113.2895 cm^3
• 极化性: 39.804234 Å^3
• 极化表面积: 48.31 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: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.79
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 9