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

• ChemBase编号: 411810
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n1(nc(cc1C)C)CC(NCc1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C17H22N6/c1-13-8-15(3)22(21-13)10-14(2)19-9-16-4-6-17(7-5-16)23-12-18-11-20-23/h4-8,11-12,14,19H,9-10H2,1-3H3
• InChIKey: CVHLTQQHZVUIKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1829152
• LogD (pH = 7.4): 0.19651006
• Log P: 1.9079809
• 摩尔折射率: 103.9942 cm^3
• 极化性: 35.261127 Å^3
• 极化表面积: 60.56 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: 1
• Log P: 2.25
• LOG S: -2.38
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6