N-(1-{[(furan-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

• ChemBase编号: 441358
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)NCc1occc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCc1ccco1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C20H20N4O4/c25-18(15-5-2-1-3-6-15)8-9-19(26)23-16-11-22-24(13-16)14-20(27)21-12-17-7-4-10-28-17/h1-7,10-11,13H,8-9,12,14H2,(H,21,27)(H,23,26)
• InChIKey: GXZHZIKVOSCSCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(furan-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-(1-{[(furan-2-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• 别名: N-(1-{2-[(2-furylmethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 11.748185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8973372
• LogD (pH = 7.4): 0.897336
• Log P: 0.89735454
• 摩尔折射率: 114.3418 cm^3
• 极化性: 38.58167 Å^3
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -4.03
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 9