ethyl 5-[(4-carbamoylpiperidin-1-yl)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 350242
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: c1(n(c2nc(cs2)c2ccccc2)ncc1C(=O)OCC)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCC(CC1)C(=O)N)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H25N5O3S/c1-2-30-21(29)17-12-24-27(19(17)13-26-10-8-16(9-11-26)20(23)28)22-25-18(14-31-22)15-6-4-3-5-7-15/h3-7,12,14,16H,2,8-11,13H2,1H3,(H2,23,28)
• InChIKey: KERQEUBLMLYMKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(4-carbamoylpiperidin-1-yl)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-[(4-carbamoylpiperidin-1-yl)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[4-(aminocarbonyl)-1-piperidinyl]methyl}-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.506265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.705794
• LogD (pH = 7.4): 2.845317
• Log P: 2.9230337
• 摩尔折射率: 119.2638 cm^3
• 极化性: 46.63965 Å^3
• 极化表面积: 103.34 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: 7
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.52
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 6