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

• ChemBase编号: 531116
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(c(c2)C)C)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C21H25N5O2/c1-15-12-19(28-16(15)2)14-25-10-6-18(7-11-25)26-20(5-9-23-26)24-21(27)17-4-3-8-22-13-17/h3-5,8-9,12-13,18H,6-7,10-11,14H2,1-2H3,(H,24,27)
• InChIKey: SQBCGBQKQOJDFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.002342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86781347
• LogD (pH = 7.4): 0.9051688
• Log P: 1.8891178
• 摩尔折射率: 120.2368 cm^3
• 极化性: 40.60752 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.87
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5