methyl[(6-methylpyridin-2-yl)methyl]{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 546407
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1nc(ccc1)C)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1cccc(n1)C
• InChI: InChI=1S/C14H21N5/c1-11(2)19-10-15-17-14(19)9-18(4)8-13-7-5-6-12(3)16-13/h5-7,10-11H,8-9H2,1-4H3
• InChIKey: QVRFXWRWQRVZLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(6-methylpyridin-2-yl)methyl]{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4256919
• LogD (pH = 7.4): 0.6224198
• Log P: 0.62558913
• 摩尔折射率: 77.6878 cm^3
• 极化性: 29.213072 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: 0.1
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5