2-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-imidazol-2-yl}-6-methylpyridine

• ChemBase编号: 652080
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1(nc(cc1C)C)CC(n1c(ncc1)c1nc(ccc1)C)C
• Canonical SMILES: Cc1cccc(n1)c1nccn1C(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C17H21N5/c1-12-6-5-7-16(19-12)17-18-8-9-21(17)15(4)11-22-14(3)10-13(2)20-22/h5-10,15H,11H2,1-4H3
• InChIKey: CMFXTLXOYBAGGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-imidazol-2-yl}-6-methylpyridine
• IUPAC传统名: 2-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]imidazol-2-yl}-6-methylpyridine
• 别名: 2-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1H-imidazol-2-yl}-6-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3749511
• LogD (pH = 7.4): 2.3797956
• Log P: 2.3798575
• 摩尔折射率: 108.2261 cm^3
• 极化性: 33.577568 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.41
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4