3,5-dimethyl-1-(3-{1-[(2S)-oxolan-2-ylmethyl]-1H-imidazol-2-yl}phenyl)-1H-pyrazole

• ChemBase编号: 471238
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(nc(cc1C)C)c1cc(c2n(ccn2)C[C@H]2OCCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)c1nccn1C[C@@H]1CCCO1
• InChI: InChI=1S/C19H22N4O/c1-14-11-15(2)23(21-14)17-6-3-5-16(12-17)19-20-8-9-22(19)13-18-7-4-10-24-18/h3,5-6,8-9,11-12,18H,4,7,10,13H2,1-2H3/t18-/m0/s1
• InChIKey: VYBKPTHIUJFEJC-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(3-{1-[(2S)-oxolan-2-ylmethyl]-1H-imidazol-2-yl}phenyl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(3-{1-[(2S)-oxolan-2-ylmethyl]imidazol-2-yl}phenyl)pyrazole
• 别名: 3,5-dimethyl-1-(3-{1-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-imidazol-2-yl}phenyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.366137
• LogD (pH = 7.4): 2.9191785
• Log P: 2.9385612
• 摩尔折射率: 105.3687 cm^3
• 极化性: 37.11311 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.53
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 4