[3-(2-chlorophenyl)propyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 628192
• 分子式: C15H20ClN3
• 平均质量: 277.7924
• 单一同位素质量: 277.13457534
• SMILES: n1c(cc([nH]1)C)CN(CCCc1c(Cl)cccc1)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C)CCCc1ccccc1Cl
• InChI: InChI=1S/C15H20ClN3/c1-12-10-14(18-17-12)11-19(2)9-5-7-13-6-3-4-8-15(13)16/h3-4,6,8,10H,5,7,9,11H2,1-2H3,(H,17,18)
• InChIKey: LCBDQOWNCKQYAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-chlorophenyl)propyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: [3-(2-chlorophenyl)propyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 3-(2-chlorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-propanamine

理论计算性质

JChem

• Acid pKa: 14.485344
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2395707
• LogD (pH = 7.4): 2.9803402
• Log P: 3.5616074
• 摩尔折射率: 81.689 cm^3
• 极化性: 31.009033 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.14
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6