N,N-dimethyl-5-(3-{1-[(3-methylpyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)furan-2-carboxamide

• ChemBase编号: 330558
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(oc(cc1)c1cc(c2nn(Cc3ncccc3C)cc2)ccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)c1cccc(c1)c1ccn(n1)Cc1ncccc1C)C
• InChI: InChI=1S/C23H22N4O2/c1-16-6-5-12-24-20(16)15-27-13-11-19(25-27)17-7-4-8-18(14-17)21-9-10-22(29-21)23(28)26(2)3/h4-14H,15H2,1-3H3
• InChIKey: HKKXDVYXRHOUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(3-{1-[(3-methylpyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)furan-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(3-{1-[(3-methylpyridin-2-yl)methyl]pyrazol-3-yl}phenyl)furan-2-carboxamide
• 别名: N,N-dimethyl-5-(3-{1-[(3-methyl-2-pyridinyl)methyl]-1H-pyrazol-3-yl}phenyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3068724
• LogD (pH = 7.4): 3.4589758
• Log P: 3.4613411
• 摩尔折射率: 122.9767 cm^3
• 极化性: 44.67765 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.12
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5