[(5-tert-butyl-1H-pyrazol-3-yl)methyl](propyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 635354
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: c1([nH]nc(c1)CN(Cc1cnccc1)CCC)C(C)(C)C
• Canonical SMILES: CCCN(Cc1n[nH]c(c1)C(C)(C)C)Cc1cccnc1
• InChI: InChI=1S/C17H26N4/c1-5-9-21(12-14-7-6-8-18-11-14)13-15-10-16(20-19-15)17(2,3)4/h6-8,10-11H,5,9,12-13H2,1-4H3,(H,19,20)
• InChIKey: APGPFZKVYCSSKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](propyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](propyl)(pyridin-3-ylmethyl)amine
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N-(pyridin-3-ylmethyl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 13.91493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5489092
• LogD (pH = 7.4): 2.9761832
• Log P: 3.1514869
• 摩尔折射率: 88.0376 cm^3
• 极化性: 33.864338 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.0
• LOG S: -1.54
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7