N-(1-{4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide

• ChemBase编号: 454210
• 分子式: C26H25N5O4
• 平均质量: 471.5078
• 单一同位素质量: 471.19065431
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)N2CCC(CC2)OCc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C26H25N5O4/c32-25(21-9-13-34-18-21)29-22-15-28-31(16-22)23-5-3-20(4-6-23)26(33)30-11-7-24(8-12-30)35-17-19-2-1-10-27-14-19/h1-6,9-10,13-16,18,24H,7-8,11-12,17H2,(H,29,32)
• InChIKey: WCIFNKSKASXEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide
• IUPAC传统名: N-(1-{4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]phenyl}pyrazol-4-yl)furan-3-carboxamide
• 别名: N-[1-(4-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]-3-furamide

理论计算性质

JChem

• Acid pKa: 12.44483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9970158
• LogD (pH = 7.4): 2.0563447
• Log P: 2.057174
• 摩尔折射率: 132.2696 cm^3
• 极化性: 49.43509 Å^3
• 极化表面积: 102.49 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: 7
• 质子供体: 1
• Log P: 1.42
• LOG S: -5.99
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7