methyl 2-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1H-1,3-benzodiazole-6-carboxylate

• ChemBase编号: 399373
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(c2c(nn(c2)CCC)C)nc2c([nH]1)cc(C(=O)OC)cc2
• Canonical SMILES: CCCn1nc(c(c1)c1nc2c([nH]1)cc(cc2)C(=O)OC)C
• InChI: InChI=1S/C16H18N4O2/c1-4-7-20-9-12(10(2)19-20)15-17-13-6-5-11(16(21)22-3)8-14(13)18-15/h5-6,8-9H,4,7H2,1-3H3,(H,17,18)
• InChIKey: ZUBWRBFQZNZQNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.134724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.703801
• LogD (pH = 7.4): 2.719074
• Log P: 2.7263117
• 摩尔折射率: 104.8629 cm^3
• 极化性: 33.36002 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.02
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5