N-methyl-5-{[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 325968
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(cn(nc1)C)C1=CCN(Cc2oc(C(=O)NC)cc2)CC1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C16H20N4O2/c1-17-16(21)15-4-3-14(22-15)11-20-7-5-12(6-8-20)13-9-18-19(2)10-13/h3-5,9-10H,6-8,11H2,1-2H3,(H,17,21)
• InChIKey: QZKKPUZSIJAOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-{[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}furan-2-carboxamide
• 别名: N-methyl-5-{[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.80697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0544966
• LogD (pH = 7.4): 0.37871358
• Log P: 0.55731726
• 摩尔折射率: 97.2292 cm^3
• 极化性: 31.724627 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.8
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4