[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 727017
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1n(c(cc1C)C)CCCN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc(c1)n1cccn1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H25N5/c1-16-13-17(2)23(21-16)12-6-10-22(3)15-18-7-4-8-19(14-18)24-11-5-9-20-24/h4-5,7-9,11,13-14H,6,10,12,15H2,1-3H3
• InChIKey: UQELOYBVOVVBMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: [3-(3,5-dimethylpyrazol-1-yl)propyl](methyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7667409
• LogD (pH = 7.4): 0.52300674
• Log P: 2.6209333
• 摩尔折射率: 110.5614 cm^3
• 极化性: 38.0083 Å^3
• 极化表面积: 38.88 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: 3.27
• LOG S: -3.34
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7