2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1-[(2S)-oxolan-2-ylmethyl]-1H-imidazole

• ChemBase编号: 862395
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(c2n(ccn2)C[C@H]2OCCC2)n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nccn1C[C@@H]1CCCO1)C
• InChI: InChI=1S/C15H22N4O/c1-11(2)8-12-9-14(18-17-12)15-16-5-6-19(15)10-13-4-3-7-20-13/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3,(H,17,18)/t13-/m0/s1
• InChIKey: JZXQBRUUMCVJDT-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1-[(2S)-oxolan-2-ylmethyl]-1H-imidazole
• IUPAC传统名: 2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1-[(2S)-oxolan-2-ylmethyl]imidazole
• 别名: 5-isobutyl-3-{1-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-imidazol-2-yl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 13.952346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5592964
• LogD (pH = 7.4): 2.6639655
• Log P: 2.6655169
• 摩尔折射率: 89.4045 cm^3
• 极化性: 30.602432 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.29
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5