3-({2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-4-propyl-4H-1,2,4-triazole

• ChemBase编号: 668805
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(c2n(Cc3n(cnn3)CCC)ccn2)c(n2nccc2)ccc(c1)C
• Canonical SMILES: CCCn1cnnc1Cn1ccnc1c1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C19H21N7/c1-3-9-25-14-21-23-18(25)13-24-11-8-20-19(24)16-12-15(2)5-6-17(16)26-10-4-7-22-26/h4-8,10-12,14H,3,9,13H2,1-2H3
• InChIKey: QHJFSGXIXULXMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-4-propyl-4H-1,2,4-triazole
• IUPAC传统名: 3-({2-[5-methyl-2-(pyrazol-1-yl)phenyl]imidazol-1-yl}methyl)-4-propyl-1,2,4-triazole
• 别名: 3-({2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-4-propyl-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0589323
• LogD (pH = 7.4): 2.5116785
• Log P: 2.5241864
• 摩尔折射率: 113.6939 cm^3
• 极化性: 38.988922 Å^3
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.0
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 6