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

• ChemBase编号: 348953
• 分子式: C25H29N5O3S
• 平均质量: 479.59446
• 单一同位素质量: 479.19911081
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C25H29N5O3S/c1-4-33-24(32)18-6-5-11-29(14-18)23(31)20-13-27-30(22(20)17-7-8-17)25-26-10-9-21(28-25)19-12-15(2)34-16(19)3/h9-10,12-13,17-18H,4-8,11,14H2,1-3H3
• InChIKey: IZWJTQAQQAVBDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 1-({5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-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): 4.5726156
• LogD (pH = 7.4): 4.5726223
• Log P: 4.5726223
• 摩尔折射率: 131.9731 cm^3
• 极化性: 50.429478 Å^3
• 极化表面积: 90.21 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: 7
• 质子供体: 0
• Log P: 4.1
• LOG S: -6.92
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 5