[(3-tert-butyl-1H-pyrazol-5-yl)methyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 679197
• 分子式: C13H21N5
• 平均质量: 247.33934
• 单一同位素质量: 247.1796957
• SMILES: n1c(cc([nH]1)CN(Cc1ncc[nH]1)C)C(C)(C)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C13H21N5/c1-13(2,3)11-7-10(16-17-11)8-18(4)9-12-14-5-6-15-12/h5-7H,8-9H2,1-4H3,(H,14,15)(H,16,17)
• InChIKey: IUMGVGNSYAGYFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-tert-butyl-1H-pyrazol-5-yl)methyl](1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: [(5-tert-butyl-2H-pyrazol-3-yl)methyl](1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.611704
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0064511
• LogD (pH = 7.4): 1.717672
• Log P: 1.7489039
• 摩尔折射率: 73.3539 cm^3
• 极化性: 27.875097 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: 1.27
• LOG S: -1.08
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5