3-acetyl-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 528709
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H22N4O3/c1-12(22)15-8-16(20-19-15)17(23)18-9-13-4-2-6-21(10-13)11-14-5-3-7-24-14/h3,5,7-8,13H,2,4,6,9-11H2,1H3,(H,18,23)(H,19,20)
• InChIKey: OPOIUTLJMRBIIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.068503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5932628
• LogD (pH = 7.4): -0.028388064
• Log P: 0.016302397
• 摩尔折射率: 90.8026 cm^3
• 极化性: 33.909378 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.38
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 6