5-(3-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 374254
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(oc(cc1)c1cc(c2nn(Cc3n(cnc3)CC)cc2)ccc1)C(=O)N(C)C
• Canonical SMILES: CCn1cncc1Cn1ccc(n1)c1cccc(c1)c1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C22H23N5O2/c1-4-26-15-23-13-18(26)14-27-11-10-19(24-27)16-6-5-7-17(12-16)20-8-9-21(29-20)22(28)25(2)3/h5-13,15H,4,14H2,1-3H3
• InChIKey: PTLFRSPLZMPURL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-(3-{1-[(3-ethylimidazol-4-yl)methyl]pyrazol-3-yl}phenyl)-N,N-dimethylfuran-2-carboxamide
• 别名: 5-(3-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-N,N-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9393511
• LogD (pH = 7.4): 2.4040155
• Log P: 2.4661353
• 摩尔折射率: 123.0922 cm^3
• 极化性: 44.205482 Å^3
• 极化表面积: 69.09 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: 0
• Log P: 2.24
• LOG S: -3.95
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 6