ethyl 4-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 743482
• 分子式: C22H26N6O3S
• 平均质量: 454.54524
• 单一同位素质量: 454.17870972
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C22H26N6O3S/c1-5-31-22(30)27-10-8-26(9-11-27)20(29)18-13-24-28(15(18)3)21-23-7-6-19(25-21)17-12-14(2)32-16(17)4/h6-7,12-13H,5,8-11H2,1-4H3
• InChIKey: VXFOUTGKDVKWQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-methyl-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): 3.467237
• LogD (pH = 7.4): 3.4672458
• Log P: 3.467246
• 摩尔折射率: 123.7276 cm^3
• 极化性: 46.79063 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: 3.53
• LOG S: -6.27
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 3