6-methyl-4-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 693046
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2CCC(c3cc(n[nH]3)C(C)C)CC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H24N4O2/c1-11(2)15-10-16(21-20-15)13-4-6-22(7-5-13)18(24)14-8-12(3)19-17(23)9-14/h8-11,13H,4-7H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: OALHDTWLWYPSEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 4-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.966818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0859147
• LogD (pH = 7.4): 1.0865966
• Log P: 1.0867109
• 摩尔折射率: 95.6996 cm^3
• 极化性: 35.163197 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.53
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3