1-ethyl-3,5-dimethyl-4-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1H-pyrazole

• ChemBase编号: 708007
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(c2n(ccn2)CCc2c(n(nc2C)CC)C)c(nc[nH]1)C
• Canonical SMILES: CCn1nc(c(c1C)CCn1ccnc1c1[nH]cnc1C)C
• InChI: InChI=1S/C16H22N6/c1-5-22-13(4)14(11(2)20-22)6-8-21-9-7-17-16(21)15-12(3)18-10-19-15/h7,9-10H,5-6,8H2,1-4H3,(H,18,19)
• InChIKey: AUNIDSCMVJCGSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3,5-dimethyl-4-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1H-pyrazole
• IUPAC传统名: 1-ethyl-3,5-dimethyl-4-{2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]ethyl}pyrazole
• 别名: 1-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.191634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5907664
• LogD (pH = 7.4): 1.1506577
• Log P: 1.1648571
• 摩尔折射率: 109.1957 cm^3
• 极化性: 33.035694 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.18
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5