1-ethyl-3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one

• ChemBase编号: 786566
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(c(=O)c2c(n(c1)CC)nc(cc2)C)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cn(CC)c2c(c1=O)ccc(n2)C
• InChI: InChI=1S/C22H27N5O2/c1-4-15-11-23-25-19(15)16-7-6-10-27(12-16)22(29)18-13-26(5-2)21-17(20(18)28)9-8-14(3)24-21/h8-9,11,13,16H,4-7,10,12H2,1-3H3,(H,23,25)
• InChIKey: SDSWCLSLBAIKDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one
• IUPAC传统名: 1-ethyl-3-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-7-methyl-1,8-naphthyridin-4-one
• 别名: 1-ethyl-3-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-7-methyl-1,8-naphthyridin-4(1H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.98

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.256258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.229368
• LogD (pH = 7.4): 2.2945466
• Log P: 2.2954454
• 摩尔折射率: 114.411 cm^3
• 极化性: 42.16478 Å^3
• 极化表面积: 82.19 Å^2