N-[1-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase编号: 525222
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c3oc(cc3)C)ccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C24H28N4O2/c1-17-5-8-22(30-17)20-4-2-3-18(15-20)16-27-13-10-21(11-14-27)28-23(9-12-25-28)26-24(29)19-6-7-19/h2-5,8-9,12,15,19,21H,6-7,10-11,13-14,16H2,1H3,(H,26,29)
• InChIKey: YYQXMJFJESFDSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[2-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]cyclopropanecarboxamide
• 别名: N-(1-{1-[3-(5-methyl-2-furyl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.44142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22977965
• LogD (pH = 7.4): 1.9661667
• Log P: 3.1662161
• 摩尔折射率: 129.2174 cm^3
• 极化性: 45.91567 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 3.66
• LOG S: -6.67
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6