N-(1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase编号: 574772
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CC)CC1)NC(=O)C1CCCC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1
• InChI: InChI=1S/C21H30N4O2/c1-2-18-7-8-19(27-18)15-24-13-10-17(11-14-24)25-20(9-12-22-25)23-21(26)16-5-3-4-6-16/h7-9,12,16-17H,2-6,10-11,13-15H2,1H3,(H,23,26)
• InChIKey: ILQGKEMQZQSBQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2951409
• LogD (pH = 7.4): 2.0693152
• Log P: 2.9306505
• 摩尔折射率: 117.8072 cm^3
• 极化性: 40.487835 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: 3.21
• LOG S: -5.52
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5