[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(2-methoxyphenyl)methyl]propylamine

• ChemBase编号: 584195
• 分子式: C17H24ClN3O
• 平均质量: 321.84496
• 单一同位素质量: 321.16079008
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1c(OC)cccc1)CCC
• Canonical SMILES: CCCN(Cc1c(C)nn(c1Cl)C)Cc1ccccc1OC
• InChI: InChI=1S/C17H24ClN3O/c1-5-10-21(11-14-8-6-7-9-16(14)22-4)12-15-13(2)19-20(3)17(15)18/h6-9H,5,10-12H2,1-4H3
• InChIKey: HRIPRYBCFNJMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(2-methoxyphenyl)methyl]propylamine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][(2-methoxyphenyl)methyl]propylamine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxybenzyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8228642
• LogD (pH = 7.4): 3.119109
• Log P: 3.2390604
• 摩尔折射率: 103.2499 cm^3
• 极化性: 35.399746 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 3.98
• LOG S: -3.94
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7