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

• ChemBase编号: 432648
• 分子式: C24H25N7O
• 平均质量: 427.5016
• 单一同位素质量: 427.21205846
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(n2nccc2)cc1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H25N7O/c32-24(20-3-1-11-25-17-20)28-23-8-13-27-31(23)22-9-15-29(16-10-22)18-19-4-6-21(7-5-19)30-14-2-12-26-30/h1-8,11-14,17,22H,9-10,15-16,18H2,(H,28,32)
• InChIKey: KEOQONKOVPVPKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.002354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8163812
• LogD (pH = 7.4): 0.8974992
• Log P: 2.2017071
• 摩尔折射率: 136.0167 cm^3
• 极化性: 47.28484 Å^3
• 极化表面积: 80.87 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: 2.05
• LOG S: -5.44
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6