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

• ChemBase编号: 366346
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: c1(nc2c(n1C)ccc(C(=O)OC)c2)c1cc(c2n[nH]cc2)ccc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n2C)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C19H16N4O2/c1-23-17-7-6-14(19(24)25-2)11-16(17)21-18(23)13-5-3-4-12(10-13)15-8-9-20-22-15/h3-11H,1-2H3,(H,20,22)
• InChIKey: BJEPDEGXPSLREX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.799634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8401742
• LogD (pH = 7.4): 3.8485787
• Log P: 3.848687
• 摩尔折射率: 105.4437 cm^3
• 极化性: 38.904125 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: 3.91
• LOG S: -4.96
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4