ethyl 1-{5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 568987
• 分子式: C21H23N5O3S
• 平均质量: 425.50402
• 单一同位素质量: 425.15216062
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C21H23N5O3S/c1-3-29-20(28)15-7-10-25(11-8-15)19(27)16-13-23-26(14(16)2)21-22-9-6-17(24-21)18-5-4-12-30-18/h4-6,9,12-13,15H,3,7-8,10-11H2,1-2H3
• InChIKey: HSWSXZCNQLWKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidine-4-carboxylate
• 别名: ethyl 1-({5-methyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.697921
• LogD (pH = 7.4): 2.69793
• Log P: 2.69793
• 摩尔折射率: 114.6052 cm^3
• 极化性: 43.971542 Å^3
• 极化表面积: 90.21 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: 7
• 质子供体: 0
• Log P: 2.19
• LOG S: -6.54
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 4