N-[1-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide

• ChemBase编号: 439932
• 分子式: C25H25N5O2
• 平均质量: 427.4983
• 单一同位素质量: 427.20082507
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(c2occc2)cc1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C25H25N5O2/c31-25(21-3-1-12-26-17-21)28-24-9-13-27-30(24)22-10-14-29(15-11-22)18-19-5-7-20(8-6-19)23-4-2-16-32-23/h1-9,12-13,16-17,22H,10-11,14-15,18H2,(H,28,31)
• InChIKey: TUZXHVAWGKRTLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
• 别名: N-(1-{1-[4-(2-furyl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19035986
• LogD (pH = 7.4): 1.525192
• Log P: 2.8233604
• 摩尔折射率: 135.1821 cm^3
• 极化性: 48.02957 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.64
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6