N-[1-(4-{[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]furan-3-carboxamide

• ChemBase编号: 442986
• 分子式: C27H22N6O4
• 平均质量: 494.50138
• 单一同位素质量: 494.17025321
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)c1ccc(n2ncc(c2)NC(=O)c2cocc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C27H22N6O4/c34-25-11-10-24(19-4-2-1-3-5-19)31-32(25)14-13-28-26(35)20-6-8-23(9-7-20)33-17-22(16-29-33)30-27(36)21-12-15-37-18-21/h1-12,15-18H,13-14H2,(H,28,35)(H,30,36)
• InChIKey: UVWUURUDPBBZNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]furan-3-carboxamide
• IUPAC传统名: N-[1-(4-{[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]carbamoyl}phenyl)pyrazol-4-yl]furan-3-carboxamide
• 别名: N-{1-[4-({[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}-3-furamide

理论计算性质

JChem

• Acid pKa: 12.444316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7775357
• LogD (pH = 7.4): 2.777541
• Log P: 2.7775447
• 摩尔折射率: 140.0728 cm^3
• 极化性: 51.331276 Å^3
• 极化表面积: 121.83 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: 2.04
• LOG S: -7.39
• 极化表面积: 124.05 Å^2
• 可自由旋转的化学键: 8