N-methyl-N-[2-phenyl-1-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)ethyl]thiophene-3-carboxamide

• ChemBase编号: 463879
• 分子式: C26H27N5O2S
• 平均质量: 473.58988
• 单一同位素质量: 473.18854613
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCC(C(N(C(=O)c2cscc2)C)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1cnn2c1nccc2)Cc1ccccc1)C)c1ccsc1
• InChI: InChI=1S/C26H27N5O2S/c1-29(25(32)21-10-15-34-18-21)23(16-19-6-3-2-4-7-19)20-8-13-30(14-9-20)26(33)22-17-28-31-12-5-11-27-24(22)31/h2-7,10-12,15,17-18,20,23H,8-9,13-14,16H2,1H3
• InChIKey: MDEFCERKUWAHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-phenyl-1-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)ethyl]thiophene-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-phenyl-1-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)ethyl]thiophene-3-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-4-piperidinyl]ethyl}-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3727806
• LogD (pH = 7.4): 3.372784
• Log P: 3.3727841
• 摩尔折射率: 143.9998 cm^3
• 极化性: 49.92939 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -5.42
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 6