1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(6-methoxynaphthalene-2-carbonyl)piperidine

• ChemBase编号: 364333
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: c12n(nc(c1)C(=O)N1CC(C(=O)c3cc4c(cc(cc4)OC)cc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C26H26N4O3/c1-16-11-17(2)30-24(27-16)14-23(28-30)26(32)29-10-4-5-21(15-29)25(31)20-7-6-19-13-22(33-3)9-8-18(19)12-20/h6-9,11-14,21H,4-5,10,15H2,1-3H3
• InChIKey: LIVFAXOZFUTTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• IUPAC传统名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• 别名: {1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3-piperidinyl}(6-methoxy-2-naphthyl)methanone

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.3
• LOG S: -5.65
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6

JChem

• LogD (pH = 5.5): 3.4828053
• LogD (pH = 7.4): 3.4828095
• Log P: 3.4828095
• 摩尔折射率: 136.973 cm^3
• 极化性: 48.741253 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.315838
• 质子受体: 5
• 质子供体: 0