methyl 1-methyl-2-(1H-pyrazol-3-yl)-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 851219
• 分子式: C13H12N4O2
• 平均质量: 256.25998
• 单一同位素质量: 256.09602564
• SMILES: c1(nc2c(n1C)ccc(C(=O)OC)c2)c1n[nH]cc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n2C)c1n[nH]cc1
• InChI: InChI=1S/C13H12N4O2/c1-17-11-4-3-8(13(18)19-2)7-10(11)15-12(17)9-5-6-14-16-9/h3-7H,1-2H3,(H,14,16)
• InChIKey: LMIWSHHAPMDUCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-2-(1H-pyrazol-3-yl)-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-methyl-2-(1H-pyrazol-3-yl)-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-methyl-2-(1H-pyrazol-3-yl)-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 13.641383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2007654
• LogD (pH = 7.4): 2.2014525
• Log P: 2.2014616
• 摩尔折射率: 80.3075 cm^3
• 极化性: 27.915087 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.93
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3