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

• ChemBase编号: 357228
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: c1(c(nn(c1)CC=C)C)CNC(Cc1ccc(Cl)cc1)CO
• Canonical SMILES: C=CCn1nc(c(c1)CNC(Cc1ccc(cc1)Cl)CO)C
• InChI: InChI=1S/C17H22ClN3O/c1-3-8-21-11-15(13(2)20-21)10-19-17(12-22)9-14-4-6-16(18)7-5-14/h3-7,11,17,19,22H,1,8-10,12H2,2H3
• InChIKey: FHRXIRIPVXJGJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.108672
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17416099
• LogD (pH = 7.4): 1.3697636
• Log P: 2.8089187
• 摩尔折射率: 102.0985 cm^3
• 极化性: 35.062286 Å^3
• 极化表面积: 50.08 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: 2
• Log P: 2.62
• LOG S: -2.76
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8