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

• ChemBase编号: 718855
• 分子式: C26H26N6O4
• 平均质量: 486.52244
• 单一同位素质量: 486.20155334
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCCn1nc(ccc1=O)c1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C26H26N6O4/c33-24(13-16-36-22-9-5-2-6-10-22)29-21-17-28-31(18-21)19-25(34)27-14-15-32-26(35)12-11-23(30-32)20-7-3-1-4-8-20/h1-12,17-18H,13-16,19H2,(H,27,34)(H,29,33)
• InChIKey: XEHIXQCJYIVPLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7713
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6994656
• LogD (pH = 7.4): 1.6994653
• Log P: 1.699483
• 摩尔折射率: 146.9205 cm^3
• 极化性: 50.643402 Å^3
• 极化表面积: 117.92 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.49
• LOG S: -6.29
• 极化表面积: 120.14 Å^2
• 可自由旋转的化学键: 11