[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[3-(propan-2-yl)-1H-pyrazol-5-yl]methyl}amine

• ChemBase编号: 514088
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: c1(c([nH]nc1C)C)CN(Cc1cc(n[nH]1)C(C)C)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C14H23N5/c1-9(2)14-6-12(17-18-14)7-19(5)8-13-10(3)15-16-11(13)4/h6,9H,7-8H2,1-5H3,(H,15,16)(H,17,18)
• InChIKey: AJABLKDWRZZNDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[3-(propan-2-yl)-1H-pyrazol-5-yl]methyl}amine
• IUPAC传统名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl][(5-isopropyl-2H-pyrazol-3-yl)methyl]methylamine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3-isopropyl-1H-pyrazol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.379771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.473876
• LogD (pH = 7.4): 1.7576501
• Log P: 1.8733085
• 摩尔折射率: 79.9997 cm^3
• 极化性: 29.550093 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -1.45
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5