ethyl 5-[(2-hydroxyethyl)[(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl]-1H-imidazole-4-carboxylate

• ChemBase编号: 833015
• 分子式: C14H19N5O4
• 平均质量: 321.33176
• 单一同位素质量: 321.14370411
• SMILES: c1(c(nc[nH]1)C(=O)OCC)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]cnc1C(=O)OCC)Cc1nccn1C
• InChI: InChI=1S/C14H19N5O4/c1-3-23-14(22)12-11(16-9-17-12)13(21)19(6-7-20)8-10-15-4-5-18(10)2/h4-5,9,20H,3,6-8H2,1-2H3,(H,16,17)
• InChIKey: PBURAAWSOWQZOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.5468545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7658088
• LogD (pH = 7.4): -1.9317715
• Log P: -1.5937169
• 摩尔折射率: 82.2474 cm^3
• 极化性: 30.715498 Å^3
• 极化表面积: 113.34 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: 6
• 质子供体: 2
• Log P: -1.33
• LOG S: -1.72
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 8