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

• ChemBase编号: 324754
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(Cc1nnn(c1)c1ccccc1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C(C)C)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H26N6/c1-14(2)25-16(4)19(15(3)21-25)13-23(5)11-17-12-24(22-20-17)18-9-7-6-8-10-18/h6-10,12,14H,11,13H2,1-5H3
• InChIKey: QHRVDHMVBAZGPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2257402
• LogD (pH = 7.4): 2.9343011
• Log P: 2.9577048
• 摩尔折射率: 113.2218 cm^3
• 极化性: 38.951923 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: 3.18
• LOG S: -3.38
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6