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

• ChemBase编号: 628073
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2OCCC2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)C1CCCO1
• InChI: InChI=1S/C21H26N4O3/c1-15-5-2-3-6-17(15)20(26)23-19-8-11-22-25(19)16-9-12-24(13-10-16)21(27)18-7-4-14-28-18/h2-3,5-6,8,11,16,18H,4,7,9-10,12-14H2,1H3,(H,23,26)
• InChIKey: DGVDAFOICMSFMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7929654
• LogD (pH = 7.4): 1.7930348
• Log P: 1.7930357
• 摩尔折射率: 118.2514 cm^3
• 极化性: 40.38807 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.31
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4