(1H-imidazol-2-ylmethyl)(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 399435
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: n1(nccc1)c1ccc(CN(Cc2ncc[nH]2)C)cc1
• Canonical SMILES: CN(Cc1[nH]ccn1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C15H17N5/c1-19(12-15-16-8-9-17-15)11-13-3-5-14(6-4-13)20-10-2-7-18-20/h2-10H,11-12H2,1H3,(H,16,17)
• InChIKey: KWWFSKQGNXQRJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: (1H-imidazol-2-ylmethyl)methyl[4-(1H-pyrazol-1-yl)benzyl]amine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40589043
• LogD (pH = 7.4): 1.5601919
• Log P: 1.6796306
• 摩尔折射率: 79.8568 cm^3
• 极化性: 30.87647 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 1.6
• LOG S: -1.51
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5