[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 550981
• 分子式: C18H25ClN4
• 平均质量: 332.8709
• 单一同位素质量: 332.1767745
• SMILES: c1(c(nn(c1)CC=C)C)CNCC(c1c(Cl)cccc1)N(C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCC(c1ccccc1Cl)N(C)C)C
• InChI: InChI=1S/C18H25ClN4/c1-5-10-23-13-15(14(2)21-23)11-20-12-18(22(3)4)16-8-6-7-9-17(16)19/h5-9,13,18,20H,1,10-12H2,2-4H3
• InChIKey: ADIQQBBKJMDMTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-chlorophenyl)-2-(dimethylamino)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(2-chlorophenyl)-2-(dimethylamino)ethyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: N~2~-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(2-chlorophenyl)-N~1~,N~1~-dimethylethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.102018766
• LogD (pH = 7.4): 1.7803208
• Log P: 3.2290041
• 摩尔折射率: 109.0703 cm^3
• 极化性: 37.90107 Å^3
• 极化表面积: 33.09 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: 3.35
• LOG S: -3.48
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 8