ethyl 5-({[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-1H-imidazole-4-carboxylate

• ChemBase编号: 340282
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1(c(C(=O)NCc2nc(sc2)N2CCCC2)[nH]cn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C15H19N5O3S/c1-2-23-14(22)12-11(17-9-18-12)13(21)16-7-10-8-24-15(19-10)20-5-3-4-6-20/h8-9H,2-7H2,1H3,(H,16,21)(H,17,18)
• InChIKey: LAVFOSIWFCWFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-({[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-1H-imidazole-4-carboxylate
• 别名: ethyl 5-({[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]amino}carbonyl)-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.423434
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0133933
• LogD (pH = 7.4): 0.33123344
• Log P: 1.0580577
• 摩尔折射率: 90.009 cm^3
• 极化性: 33.383 Å^3
• 极化表面积: 100.21 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: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.26
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 7