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

• ChemBase编号: 483358
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H18N4O2S/c1-12-14(10-19-16-6-7-20-22(12)16)18(24)21-8-2-4-13(11-21)17(23)15-5-3-9-25-15/h3,5-7,9-10,13H,2,4,8,11H2,1H3
• InChIKey: BHDZBYLHVLUQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3-(thiophene-2-carbonyl)piperidine
• 别名: {1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]piperidin-3-yl}(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.24813
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0466266
• LogD (pH = 7.4): 2.0466645
• Log P: 2.046665
• 摩尔折射率: 106.73 cm^3
• 极化性: 35.670757 Å^3
• 极化表面积: 67.57 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: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.8
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3