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

• ChemBase编号: 465612
• 分子式: C21H24N6O3S
• 平均质量: 440.51866
• 单一同位素质量: 440.16305966
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cnn(c1C)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C21H24N6O3S/c1-4-30-21(29)26-9-7-25(8-10-26)19(28)16-13-23-27(15(16)3)20-22-12-14(2)18(24-20)17-6-5-11-31-17/h5-6,11-13H,4,7-10H2,1-3H3
• InChIKey: NQTTXXJNHYKHCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.685643
• LogD (pH = 7.4): 2.6856518
• Log P: 2.6856518
• 摩尔折射率: 118.4403 cm^3
• 极化性: 45.043747 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.24
• LOG S: -5.86
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 3