{[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 522252
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1ccc(n2cncc2)cc1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C17H22N6/c1-14(2)23-13-19-20-17(23)11-21(3)10-15-4-6-16(7-5-15)22-9-8-18-12-22/h4-9,12-14H,10-11H2,1-3H3
• InChIKey: XRAUCCNJFGPBPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08146136
• LogD (pH = 7.4): 1.3113335
• Log P: 1.393584
• 摩尔折射率: 103.7238 cm^3
• 极化性: 35.439445 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.25
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6