N-({1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 340507
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(CNC(=O)c2cnccc2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C21H23N5O3/c1-14-6-7-19(29-14)17-10-18(25-24-17)21(28)26-9-3-4-15(13-26)11-23-20(27)16-5-2-8-22-12-16/h2,5-8,10,12,15H,3-4,9,11,13H2,1H3,(H,23,27)(H,24,25)
• InChIKey: WIRTYYPNPPEAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: N-[(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 8.666707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9515955
• LogD (pH = 7.4): 0.9346134
• Log P: 0.9569909
• 摩尔折射率: 108.8579 cm^3
• 极化性: 41.43159 Å^3
• 极化表面积: 104.12 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: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.51
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 5