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

• ChemBase编号: 458211
• 分子式: C25H28N6O4
• 平均质量: 476.52762
• 单一同位素质量: 476.21720341
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C25H28N6O4/c1-3-35-25(33)30-14-12-29(13-15-30)23(32)19-16-27-31(22(19)17-8-9-17)24-26-11-10-20(28-24)18-6-4-5-7-21(18)34-2/h4-7,10-11,16-17H,3,8-9,12-15H2,1-2H3
• InChIKey: SNLBNQIIQZWWKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6611736
• LogD (pH = 7.4): 2.6611805
• Log P: 2.6611805
• 摩尔折射率: 130.1658 cm^3
• 极化性: 50.064457 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.84
• LOG S: -5.83
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 4