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

• ChemBase编号: 327886
• 分子式: C25H23N5O4
• 平均质量: 457.48122
• 单一同位素质量: 457.17500424
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)N2CCC(CC2)Oc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C25H23N5O4/c31-24(19-9-13-33-17-19)28-20-14-27-30(16-20)21-5-3-18(4-6-21)25(32)29-11-7-22(8-12-29)34-23-2-1-10-26-15-23/h1-6,9-10,13-17,22H,7-8,11-12H2,(H,28,31)
• InChIKey: NIGHRMSTDRODAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide
• IUPAC传统名: N-(1-{4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]phenyl}pyrazol-4-yl)furan-3-carboxamide
• 别名: N-[1-(4-{[4-(3-pyridinyloxy)-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): 1.9554758
• LogD (pH = 7.4): 2.0227745
• Log P: 2.0237257
• 摩尔折射率: 127.1657 cm^3
• 极化性: 47.58864 Å^3
• 极化表面积: 102.49 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: 7
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.73
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6