3-methyl-5-{1-[(4-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-2-yl}-1H-1,2,4-triazole

• ChemBase编号: 774975
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2nc(c[nH]2)C)CCC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C12H18N6/c1-8-6-13-11(14-8)7-18-5-3-4-10(18)12-15-9(2)16-17-12/h6,10H,3-5,7H2,1-2H3,(H,13,14)(H,15,16,17)
• InChIKey: UAXMVJYFHNYBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{1-[(4-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-2-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-{1-[(4-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-2-yl}-1H-1,2,4-triazole
• 别名: 3-methyl-5-{1-[(4-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-2-yl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.36048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.027501497
• LogD (pH = 7.4): 0.6682181
• Log P: 0.7347495
• 摩尔折射率: 70.1858 cm^3
• 极化性: 26.20124 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -1.26
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3