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

• ChemBase编号: 857046
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cn(nc1)c1ccc(cc1)CCCC)C
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)CN(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C21H30N6/c1-5-6-7-18-8-10-20(11-9-18)27-14-19(12-23-27)13-25(4)15-21-24-22-16-26(21)17(2)3/h8-12,14,16-17H,5-7,13,15H2,1-4H3
• InChIKey: GILDALBSZGSBMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: {[1-(4-butylphenyl)pyrazol-4-yl]methyl}[(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-[1-(4-butylphenyl)-1H-pyrazol-4-yl]-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): 3.1970885
• LogD (pH = 7.4): 3.5561824
• Log P: 3.5633655
• 摩尔折射率: 112.9813 cm^3
• 极化性: 42.728424 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.72
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 9