N-(1-{[(2,2-diphenylethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)furan-2-carboxamide

• ChemBase编号: 499322
• 分子式: C24H22N4O3
• 平均质量: 414.45648
• 单一同位素质量: 414.16919058
• SMILES: n1(ncc(c1)NC(=O)c1occc1)CC(=O)NCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccco1)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H22N4O3/c29-23(17-28-16-20(14-26-28)27-24(30)22-12-7-13-31-22)25-15-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-14,16,21H,15,17H2,(H,25,29)(H,27,30)
• InChIKey: MUMGOPLVSRWGMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(2,2-diphenylethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)furan-2-carboxamide
• IUPAC传统名: N-(1-{[(2,2-diphenylethyl)carbamoyl]methyl}pyrazol-4-yl)furan-2-carboxamide
• 别名: N-(1-{2-[(2,2-diphenylethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 12.019622
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9598482
• LogD (pH = 7.4): 2.959855
• Log P: 2.959865
• 摩尔折射率: 129.6235 cm^3
• 极化性: 44.37928 Å^3
• 极化表面积: 89.16 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: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -5.42
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 8