N-{1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-1H-pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 840375
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H26N4O4/c30-24(28-11-4-7-19(10-12-28)18-5-2-1-3-6-18)16-29-15-21(14-26-29)27-25(31)20-8-9-22-23(13-20)33-17-32-22/h1-3,5-6,8-9,13-15,19H,4,7,10-12,16-17H2,(H,27,31)
• InChIKey: KLZSYBGVKVFLLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-1H-pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{1-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{1-[2-oxo-2-(4-phenyl-1-azepanyl)ethyl]-1H-pyrazol-4-yl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.53136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.950358
• LogD (pH = 7.4): 2.9503744
• Log P: 2.9503748
• 摩尔折射率: 135.3486 cm^3
• 极化性: 47.02883 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.09
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5