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

• ChemBase编号: 395992
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: c1(c(nn(c1C)CC)C)C(NCc1cc(c(c(c1)OC)OCC=C)Cl)C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OC)CNC(c1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C20H28ClN3O2/c1-7-9-26-20-17(21)10-16(11-18(20)25-6)12-22-13(3)19-14(4)23-24(8-2)15(19)5/h7,10-11,13,22H,1,8-9,12H2,2-6H3
• InChIKey: CHUPVBBCBXPFJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]amine
• 别名: N-[4-(allyloxy)-3-chloro-5-methoxybenzyl]-1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.097538
• LogD (pH = 7.4): 2.8048398
• Log P: 3.8081942
• 摩尔折射率: 118.6245 cm^3
• 极化性: 41.265892 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: 3.04
• LOG S: -3.55
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 9