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

• ChemBase编号: 553881
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: n1n(c(cc1C)C)CCCN(Cc1cnccc1)CCC
• Canonical SMILES: CCCN(Cc1cccnc1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H26N4/c1-4-9-20(14-17-7-5-8-18-13-17)10-6-11-21-16(3)12-15(2)19-21/h5,7-8,12-13H,4,6,9-11,14H2,1-3H3
• InChIKey: DKOODMQBKZMNMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](propyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [3-(3,5-dimethylpyrazol-1-yl)propyl](propyl)(pyridin-3-ylmethyl)amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-propyl-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): -1.107505
• LogD (pH = 7.4): 0.3677319
• Log P: 2.1967726
• 摩尔折射率: 99.3154 cm^3
• 极化性: 33.704075 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -1.3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8