N-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase编号: 444100
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(n(ncc1)C1CCN(CC1)CCC(c1oc(cc1)C)C)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C23H34N4O2/c1-17(21-8-7-18(2)29-21)10-14-26-15-11-20(12-16-26)27-22(9-13-24-27)25-23(28)19-5-3-4-6-19/h7-9,13,17,19-20H,3-6,10-12,14-16H2,1-2H3,(H,25,28)
• InChIKey: ITUXCTLQZAAYLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19127186
• LogD (pH = 7.4): 1.8199319
• Log P: 3.3504233
• 摩尔折射率: 127.2648 cm^3
• 极化性: 44.094864 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -6.42
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7