2-methoxy-N-{1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 696370
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2OCCC2)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C21H26N4O4/c1-28-17-6-3-2-5-16(17)20(26)23-19-8-11-22-25(19)15-9-12-24(13-10-15)21(27)18-7-4-14-29-18/h2-3,5-6,8,11,15,18H,4,7,9-10,12-14H2,1H3,(H,23,26)
• InChIKey: ZEJNAJBJRIACNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 2-methoxy-N-{2-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 2-methoxy-N-{1-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.291686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1218733
• LogD (pH = 7.4): 1.1219417
• Log P: 1.1219431
• 摩尔折射率: 119.6734 cm^3
• 极化性: 41.16464 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: 0.77
• LOG S: -3.9
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4