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

• ChemBase编号: 313945
• 分子式: C24H20N4O3
• 平均质量: 412.4406
• 单一同位素质量: 412.15354052
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)NC2c3c(CC2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1ccoc1)NC1CCc2c1cccc2
• InChI: InChI=1S/C24H20N4O3/c29-23(27-22-10-7-16-3-1-2-4-21(16)22)17-5-8-20(9-6-17)28-14-19(13-25-28)26-24(30)18-11-12-31-15-18/h1-6,8-9,11-15,22H,7,10H2,(H,26,30)(H,27,29)
• InChIKey: NNTIQSXTSSVSAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6341994
• LogD (pH = 7.4): 3.6342046
• Log P: 3.6342084
• 摩尔折射率: 118.6351 cm^3
• 极化性: 44.100834 Å^3
• 极化表面积: 89.16 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: 5
• 质子供体: 2
• Log P: 3.64
• LOG S: -6.36
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 5