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

• ChemBase编号: 336160
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)Cn1ncc(c1)NC(=O)CCC(=O)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C23H25N5O3/c1-2-27(15-18-10-12-24-13-11-18)23(31)17-28-16-20(14-25-28)26-22(30)9-8-21(29)19-6-4-3-5-7-19/h3-7,10-14,16H,2,8-9,15,17H2,1H3,(H,26,30)
• InChIKey: BAEWQZGXWXSMTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.818238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0902985
• LogD (pH = 7.4): 1.1982839
• Log P: 1.1999195
• 摩尔折射率: 129.4393 cm^3
• 极化性: 44.4653 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.14
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 9