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

• ChemBase编号: 818762
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C24H27N5O3S/c1-3-32-23(31)17-8-10-28(11-9-17)22(30)18-14-26-29(21(18)16-6-7-16)24-25-13-15(2)20(27-24)19-5-4-12-33-19/h4-5,12-14,16-17H,3,6-11H2,1-2H3
• InChIKey: TZBLZBAHWKIJKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.635114
• LogD (pH = 7.4): 3.6351206
• Log P: 3.6351209
• 摩尔折射率: 126.8398 cm^3
• 极化性: 48.680954 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: 2.83
• LOG S: -7.71
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 5