2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 485272
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H22N6O2/c1-13-8-15(3)26(24-13)9-14(2)22-20(27)17-11-28-19(23-17)10-25-12-21-16-6-4-5-7-18(16)25/h4-8,11-12,14H,9-10H2,1-3H3,(H,22,27)
• InChIKey: LQESSMBWSUGIBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-ylmethyl)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-(1H-benzimidazol-1-ylmethyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1,3-oxazole-4-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -5.06
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 2.06

JChem

• 摩尔折射率: 115.2697 cm^3
• 极化性: 40.275177 Å^3
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.493345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3793855
• LogD (pH = 7.4): 1.6544446
• Log P: 1.6599652