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

• ChemBase编号: 830767
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: c1(nc2c([nH]1)cc(C(=O)OC)cc2)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c(n2)c1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C19H16N4O2/c1-12-10-14(23-9-3-8-20-23)5-6-15(12)18-21-16-7-4-13(19(24)25-2)11-17(16)22-18/h3-11H,1-2H3,(H,21,22)
• InChIKey: IAFRATMMQZXTQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.806737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8113742
• LogD (pH = 7.4): 3.884455
• Log P: 3.886991
• 摩尔折射率: 105.4983 cm^3
• 极化性: 38.202618 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.18
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4