1-(4-{5-cyclopropyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 762192
• 分子式: C21H22N6O2S
• 平均质量: 422.50338
• 单一同位素质量: 422.15249497
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C21H22N6O2S/c1-14(28)25-8-10-26(11-9-25)20(29)16-13-23-27(19(16)15-4-5-15)21-22-7-6-17(24-21)18-3-2-12-30-18/h2-3,6-7,12-13,15H,4-5,8-11H2,1H3
• InChIKey: LPYVZEOVCMAWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-cyclopropyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-cyclopropyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperazin-1-yl)ethanone
• 别名: 2-{4-[(4-acetyl-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): 1.6198939
• LogD (pH = 7.4): 1.6199006
• Log P: 1.6199007
• 摩尔折射率: 114.2203 cm^3
• 极化性: 43.682514 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.71
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4