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

• ChemBase编号: 730965
• 分子式: C23H27N5O3S
• 平均质量: 453.55718
• 单一同位素质量: 453.18346075
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C23H27N5O3S/c1-5-31-22(30)17-7-6-10-27(13-17)21(29)19-12-25-28(15(19)3)23-24-9-8-20(26-23)18-11-14(2)32-16(18)4/h8-9,11-12,17H,5-7,10,13H2,1-4H3
• InChIKey: PWTZYABLYCDCLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 1-({1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1488442
• LogD (pH = 7.4): 4.148853
• Log P: 4.1488533
• 摩尔折射率: 124.7797 cm^3
• 极化性: 47.47842 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: 3.66
• LOG S: -6.5
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 4