methyl 2-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1H-1,3-benzodiazole-6-carboxylate

• ChemBase编号: 473935
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(c2nc3c([nH]2)cc(C(=O)OC)cc3)c(nn(c1C)CCO)C
• Canonical SMILES: OCCn1nc(c(c1C)c1[nH]c2c(n1)ccc(c2)C(=O)OC)C
• InChI: InChI=1S/C16H18N4O3/c1-9-14(10(2)20(19-9)6-7-21)15-17-12-5-4-11(16(22)23-3)8-13(12)18-15/h4-5,8,21H,6-7H2,1-3H3,(H,17,18)
• InChIKey: LDSRJRLQAIQRLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1H-1,3-benzodiazole-6-carboxylate
• IUPAC传统名: methyl 2-[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]-3H-1,3-benzodiazole-5-carboxylate
• 别名: methyl 2-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1H-benzimidazole-6-carboxylate

理论计算性质

JChem

• Acid pKa: 9.175225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3326651
• LogD (pH = 7.4): 1.349799
• Log P: 1.3564408
• 摩尔折射率: 107.0323 cm^3
• 极化性: 33.89723 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.62
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 5