1-{5-[1-butyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 752499
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc(C2(CC2)c2ccccc2)nn1CCCC)c1cc(n[nH]1)C(=O)C
• Canonical SMILES: CCCCn1nc(nc1c1[nH]nc(c1)C(=O)C)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-3-4-12-25-18(17-13-16(14(2)26)22-23-17)21-19(24-25)20(10-11-20)15-8-6-5-7-9-15/h5-9,13H,3-4,10-12H2,1-2H3,(H,22,23)
• InChIKey: CGAJMGGSGHILAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[1-butyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[2-butyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-{5-[1-butyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 8.605253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0029416
• LogD (pH = 7.4): 3.9777806
• Log P: 4.0032825
• 摩尔折射率: 133.8204 cm^3
• 极化性: 38.670826 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.16
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7