N-[1-(4-{[(4-chlorophenyl)(pyridin-4-yl)methyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]furan-3-carboxamide

• ChemBase编号: 373661
• 分子式: C27H20ClN5O3
• 平均质量: 497.9324
• 单一同位素质量: 497.12546721
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)NC(c2ccc(cc2)Cl)c2ccncc2)cc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccncc1)NC(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1
• InChI: InChI=1S/C27H20ClN5O3/c28-22-5-1-18(2-6-22)25(19-9-12-29-13-10-19)32-26(34)20-3-7-24(8-4-20)33-16-23(15-30-33)31-27(35)21-11-14-36-17-21/h1-17,25H,(H,31,35)(H,32,34)
• InChIKey: FRZNYXLZUOTVGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.154306
• LogD (pH = 7.4): 4.2590303
• Log P: 4.2605968
• 摩尔折射率: 137.985 cm^3
• 极化性: 51.71106 Å^3
• 极化表面积: 102.05 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: 2
• Log P: 3.79
• LOG S: -7.41
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 7