1-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole

• ChemBase编号: 343071
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: n1c(n(nc1C)CCc1[nH]cnc1)CCCc1c[nH]nc1
• Canonical SMILES: Cc1nc(n(n1)CCc1[nH]cnc1)CCCc1cn[nH]c1
• InChI: InChI=1S/C14H19N7/c1-11-19-14(4-2-3-12-7-17-18-8-12)21(20-11)6-5-13-9-15-10-16-13/h7-10H,2-6H2,1H3,(H,15,16)(H,17,18)
• InChIKey: GAXAIDCCFBHDBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4309225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1317432
• LogD (pH = 7.4): 0.657897
• Log P: 0.8356295
• 摩尔折射率: 93.1222 cm^3
• 极化性: 29.740196 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -2.75
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7