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

• ChemBase编号: 545153
• 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(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H22N6/c1-14(2)22-13-18-20-17(22)12-21(3)11-15-6-4-7-16(10-15)23-9-5-8-19-23/h4-10,13-14H,11-12H2,1-3H3
• InChIKey: SVNSKOJHTSWKNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.58485
• LogD (pH = 7.4): 1.6523896
• Log P: 1.716238
• 摩尔折射率: 94.1371 cm^3
• 极化性: 35.430943 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: 1.26
• LOG S: -1.53
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6