2-{5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl}-6-methylpyridine

• ChemBase编号: 549917
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(nc(nc1CCc1n[nH]c(c1C)C)c1occc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)n1nc(nc1CCc1n[nH]c(c1C)C)c1ccco1
• InChI: InChI=1S/C19H20N6O/c1-12-6-4-8-17(20-12)25-18(10-9-15-13(2)14(3)22-23-15)21-19(24-25)16-7-5-11-26-16/h4-8,11H,9-10H2,1-3H3,(H,22,23)
• InChIKey: DWGJJXQOTTZOJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl}-6-methylpyridine
• IUPAC传统名: 2-{5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl}-6-methylpyridine
• 别名: 2-[5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-3-(2-furyl)-1H-1,2,4-triazol-1-yl]-6-methylpyridine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.6538978
• LogD (pH = 7.4): 3.656454
• Log P: 3.6564867
• 摩尔折射率: 111.362 cm^3
• 极化性: 37.332058 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.43747
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.99
• LOG S: -4.29
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5