2-[4-(4-benzylpiperazine-1-carbonyl)-5-cyclopropyl-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine

• ChemBase编号: 669746
• 分子式: C26H26N6OS
• 平均质量: 470.58924
• 单一同位素质量: 470.18888048
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1cccs1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H26N6OS/c33-25(31-14-12-30(13-15-31)18-19-5-2-1-3-6-19)21-17-28-32(24(21)20-8-9-20)26-27-11-10-22(29-26)23-7-4-16-34-23/h1-7,10-11,16-17,20H,8-9,12-15,18H2
• InChIKey: ZWZHYFYXYXLNQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-benzylpiperazine-1-carbonyl)-5-cyclopropyl-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-[4-(4-benzylpiperazine-1-carbonyl)-5-cyclopropylpyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• 别名: 2-{4-[(4-benzyl-1-piperazinyl)carbonyl]-5-cyclopropyl-1H-pyrazol-1-yl}-4-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7969215
• LogD (pH = 7.4): 4.0197577
• Log P: 4.1174793
• 摩尔折射率: 134.5617 cm^3
• 极化性: 51.72562 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 4.5
• LOG S: -5.4
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6