2-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-3-methylpyrazine

• ChemBase编号: 686252
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n1n(Cc2n(ccn2)CC)ccc1c1cc(c2nccnc2C)ccc1
• Canonical SMILES: CCn1ccnc1Cn1ccc(n1)c1cccc(c1)c1nccnc1C
• InChI: InChI=1S/C20H20N6/c1-3-25-12-10-22-19(25)14-26-11-7-18(24-26)16-5-4-6-17(13-16)20-15(2)21-8-9-23-20/h4-13H,3,14H2,1-2H3
• InChIKey: LAHNWTODTBZORG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-3-methylpyrazine
• IUPAC传统名: 2-(3-{1-[(1-ethylimidazol-2-yl)methyl]pyrazol-3-yl}phenyl)-3-methylpyrazine
• 别名: 2-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-3-methylpyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6526754
• LogD (pH = 7.4): 2.3772757
• Log P: 2.4229362
• 摩尔折射率: 111.3072 cm^3
• 极化性: 40.84071 Å^3
• 极化表面积: 61.42 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: 2.34
• LOG S: -3.71
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5