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

• ChemBase编号: 658981
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(c2nnn(c2)CCCn2cncc2)c(nn(c1)C)c1ccccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)c1nnn(c1)CCCn1cncc1
• InChI: InChI=1S/C18H19N7/c1-23-12-16(18(21-23)15-6-3-2-4-7-15)17-13-25(22-20-17)10-5-9-24-11-8-19-14-24/h2-4,6-8,11-14H,5,9-10H2,1H3
• InChIKey: BUKYWIXHGHDMJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9482636
• LogD (pH = 7.4): 2.412474
• Log P: 2.4811282
• 摩尔折射率: 118.5561 cm^3
• 极化性: 38.54284 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: 1.07
• LOG S: -2.54
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 6