[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](propyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 395971
• 分子式: C15H21ClN4
• 平均质量: 292.80704
• 单一同位素质量: 292.14547437
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1cnccc1)CCC
• Canonical SMILES: CCCN(Cc1c(C)nn(c1Cl)C)Cc1cccnc1
• InChI: InChI=1S/C15H21ClN4/c1-4-8-20(10-13-6-5-7-17-9-13)11-14-12(2)18-19(3)15(14)16/h5-7,9H,4,8,10-11H2,1-3H3
• InChIKey: MBMJWULFOCKZCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6900896
• LogD (pH = 7.4): 2.0396519
• Log P: 2.1790593
• 摩尔折射率: 94.6298 cm^3
• 极化性: 31.983309 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -1.22
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6