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

• ChemBase编号: 707168
• 分子式: C24H29N5O4S
• 平均质量: 483.58316
• 单一同位素质量: 483.19402543
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)COC)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)N1CCC(CC1)C(=O)OCC
• InChI: InChI=1S/C24H29N5O4S/c1-5-33-23(31)17-7-10-28(11-8-17)22(30)19-13-26-29(21(19)14-32-4)24-25-9-6-20(27-24)18-12-15(2)34-16(18)3/h6,9,12-13,17H,5,7-8,10-11,14H2,1-4H3
• InChIKey: AMJNSXHGPSSOBN-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-(methoxymethyl)-1H-pyrazole-4-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carbonyl}piperidine-4-carboxylate
• 别名: ethyl 1-{[1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-(methoxymethyl)-1H-pyrazol-4-yl]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5891607
• LogD (pH = 7.4): 3.589162
• Log P: 3.589162
• 摩尔折射率: 131.2286 cm^3
• 极化性: 50.101208 Å^3
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.96
• LOG S: -6.74
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 5