1-(2-chlorophenyl)-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethan-1-ol

• ChemBase编号: 625048
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: c1(c(nn(c1)CC=C)C)CNCC(c1c(Cl)cccc1)O
• Canonical SMILES: C=CCn1nc(c(c1)CNCC(c1ccccc1Cl)O)C
• InChI: InChI=1S/C16H20ClN3O/c1-3-8-20-11-13(12(2)19-20)9-18-10-16(21)14-6-4-5-7-15(14)17/h3-7,11,16,18,21H,1,8-10H2,2H3
• InChIKey: MFXSJPGGRGDQAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethan-1-ol
• IUPAC传统名: 1-(2-chlorophenyl)-2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)ethanol
• 别名: 2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-1-(2-chlorophenyl)ethanol

理论计算性质

JChem

• Acid pKa: 13.904718
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.33952117
• LogD (pH = 7.4): 1.3054605
• Log P: 2.5202575
• 摩尔折射率: 97.3435 cm^3
• 极化性: 33.302 Å^3
• 极化表面积: 50.08 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: 2
• Log P: 2.31
• LOG S: -2.39
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7