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

• ChemBase编号: 462516
• 分子式: C26H22N6O3
• 平均质量: 466.49128
• 单一同位素质量: 466.17533859
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)NC(Cn2nccc2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C26H22N6O3/c33-25(30-24(17-31-13-4-12-27-31)19-5-2-1-3-6-19)20-7-9-23(10-8-20)32-16-22(15-28-32)29-26(34)21-11-14-35-18-21/h1-16,18,24H,17H2,(H,29,34)(H,30,33)
• InChIKey: NBWQTXBRYVIXFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3791924
• LogD (pH = 7.4): 3.3793266
• Log P: 3.379332
• 摩尔折射率: 143.7169 cm^3
• 极化性: 49.397163 Å^3
• 极化表面积: 106.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.28
• LOG S: -6.32
• 极化表面积: 106.98 Å^2
• 可自由旋转的化学键: 8