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

• ChemBase编号: 402418
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1cnn(c1C)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C22H25N5O3S/c1-4-30-21(29)16-7-9-26(10-8-16)20(28)17-13-24-27(15(17)3)22-23-12-14(2)19(25-22)18-6-5-11-31-18/h5-6,11-13,16H,4,7-10H2,1-3H3
• InChIKey: BZGYTDBVWCHSRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidine-4-carboxylate
• 别名: ethyl 1-({5-methyl-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): 3.2113426
• LogD (pH = 7.4): 3.2113514
• Log P: 3.2113514
• 摩尔折射率: 119.6464 cm^3
• 极化性: 45.73021 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: 2.39
• LOG S: -6.1
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 4