N-(1-{4-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide

• ChemBase编号: 327799
• 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)N2CC(OCc3ncccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C26H25N5O4/c32-25(20-10-13-34-17-20)29-22-14-28-31(15-22)23-8-6-19(7-9-23)26(33)30-12-3-5-24(16-30)35-18-21-4-1-2-11-27-21/h1-2,4,6-11,13-15,17,24H,3,5,12,16,18H2,(H,29,32)
• InChIKey: NDIYPOUZRYMQPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide
• IUPAC传统名: N-(1-{4-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]phenyl}pyrazol-4-yl)furan-3-carboxamide
• 别名: N-[1-(4-{[3-(2-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): 2.5879004
• LogD (pH = 7.4): 2.5959413
• Log P: 2.5960486
• 摩尔折射率: 131.5266 cm^3
• 极化性: 49.43618 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: 2.36
• LOG S: -6.24
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7