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

• ChemBase编号: 753596
• 分子式: C16H22ClN3
• 平均质量: 291.81898
• 单一同位素质量: 291.1502254
• SMILES: c1([nH]nc(c1)C)CN(Cc1c(Cl)cccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ccccc1Cl)Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C16H22ClN3/c1-4-13(3)20(11-15-9-12(2)18-19-15)10-14-7-5-6-8-16(14)17/h5-9,13H,4,10-11H2,1-3H3,(H,18,19)
• InChIKey: NRFGBXMIBVQDSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.608675
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1689343
• LogD (pH = 7.4): 3.6726058
• Log P: 3.8946211
• 摩尔折射率: 85.8659 cm^3
• 极化性: 32.929214 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: 4.19
• LOG S: -3.9
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6