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

• ChemBase编号: 513720
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(c(n(nc1C)CC)C)Cn1c(ncc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nccn1Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H23N5/c1-5-15-7-8-17(20-11-15)18-19-9-10-22(18)12-16-13(3)21-23(6-2)14(16)4/h7-11H,5-6,12H2,1-4H3
• InChIKey: QBQCPUVXTRXEFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0654323
• LogD (pH = 7.4): 3.0694118
• Log P: 3.0694628
• 摩尔折射率: 114.1302 cm^3
• 极化性: 35.41823 Å^3
• 极化表面积: 48.53 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: 0
• Log P: 2.59
• LOG S: -3.67
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5