1-butyl-3-cyclopropyl-5-[3-(5-methylfuran-2-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazole

• ChemBase编号: 860700
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(nc(nn1CCCC)C1CC1)c1cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: CCCCn1nc(nc1c1[nH]nc(c1)c1ccc(o1)C)C1CC1
• InChI: InChI=1S/C17H21N5O/c1-3-4-9-22-17(18-16(21-22)12-6-7-12)14-10-13(19-20-14)15-8-5-11(2)23-15/h5,8,10,12H,3-4,6-7,9H2,1-2H3,(H,19,20)
• InChIKey: XDYQLVKUBDCYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-cyclopropyl-5-[3-(5-methylfuran-2-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-3-cyclopropyl-5-[5-(5-methylfuran-2-yl)-2H-pyrazol-3-yl]-1,2,4-triazole
• 别名: 1-butyl-3-cyclopropyl-5-[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.441506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.653818
• LogD (pH = 7.4): 3.6500657
• Log P: 3.6538842
• 摩尔折射率: 111.004 cm^3
• 极化性: 34.927307 Å^3
• 极化表面积: 72.53 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: 1
• Log P: 2.98
• LOG S: -4.02
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6