[(3-chlorophenyl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 562800
• 分子式: C19H20ClN3
• 平均质量: 325.8352
• 单一同位素质量: 325.13457534
• SMILES: n1(c(c(cn1)C(NCc1cc(Cl)ccc1)C)C)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C19H20ClN3/c1-14(21-12-16-7-6-8-17(20)11-16)19-13-22-23(15(19)2)18-9-4-3-5-10-18/h3-11,13-14,21H,12H2,1-2H3
• InChIKey: BCMIAPXOEBTJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chlorophenyl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(3-chlorophenyl)methyl][1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: (3-chlorobenzyl)[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7677689
• LogD (pH = 7.4): 3.4456377
• Log P: 4.5620675
• 摩尔折射率: 96.6536 cm^3
• 极化性: 37.69752 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.26
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5