3-chloro-N-[2-methyl-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)propyl]aniline

• ChemBase编号: 357260
• 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)CNC(CNc1cc(Cl)ccc1)(C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNC(CNc1cccc(c1)Cl)(C)C)C
• InChI: InChI=1S/C18H25ClN4/c1-5-9-23-12-15(14(2)22-23)11-21-18(3,4)13-20-17-8-6-7-16(19)10-17/h5-8,10,12,20-21H,1,9,11,13H2,2-4H3
• InChIKey: WSRWXSDSEHYLSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-methyl-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)propyl]aniline
• IUPAC传统名: 3-chloro-N-[2-methyl-2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)propyl]aniline
• 别名: N~2~-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N~1~-(3-chlorophenyl)-2-methylpropane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.37265345
• LogD (pH = 7.4): 1.8640476
• Log P: 3.3977702
• 摩尔折射率: 110.1082 cm^3
• 极化性: 37.51041 Å^3
• 极化表面积: 41.88 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: 2
• 质子供体: 2
• Log P: 4.0
• LOG S: -4.03
• 极化表面积: 41.88 Å^2
• 可自由旋转的化学键: 8