[(5-tert-butyl-1H-pyrazol-3-yl)methyl](ethyl)[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 832530
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1n[nH]c(c1)C(C)(C)C)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H31N5/c1-8-22(11-15-10-17(20-19-15)18(5,6)7)12-16-13(3)21-23(9-2)14(16)4/h10H,8-9,11-12H2,1-7H3,(H,19,20)
• InChIKey: FOZALYYFIKALSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](ethyl)[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](ethyl)[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amine
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 13.914932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6785867
• LogD (pH = 7.4): 2.8721607
• Log P: 2.9622364
• 摩尔折射率: 109.0637 cm^3
• 极化性: 36.84153 Å^3
• 极化表面积: 49.74 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: 3.05
• LOG S: -3.11
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7