N-[1-(4-{methyl[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]furan-3-carboxamide

• ChemBase编号: 489012
• 分子式: C26H21N5O3S
• 平均质量: 483.54164
• 单一同位素质量: 483.13651056
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)N(Cc2nc(cs2)c2ccccc2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C26H21N5O3S/c1-30(15-24-29-23(17-35-24)18-5-3-2-4-6-18)26(33)19-7-9-22(10-8-19)31-14-21(13-27-31)28-25(32)20-11-12-34-16-20/h2-14,16-17H,15H2,1H3,(H,28,32)
• InChIKey: WAWVIMQPGVGFAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{methyl[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]furan-3-carboxamide
• IUPAC传统名: N-[1-(4-{methyl[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamoyl}phenyl)pyrazol-4-yl]furan-3-carboxamide
• 别名: N-{1-[4-({methyl[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}-3-furamide

理论计算性质

JChem

• Acid pKa: 12.44483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.078668
• LogD (pH = 7.4): 4.078691
• Log P: 4.0786953
• 摩尔折射率: 135.2506 cm^3
• 极化性: 51.713253 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.75
• LOG S: -6.95
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 7