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

• ChemBase ID: 399373
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1H-1,3-benzodiazole-6-carboxylate
• IUPAC Traditional name: methyl 2-(3-methyl-1-propylpyrazol-4-yl)-3H-1,3-benzodiazole-5-carboxylate
• Synonyms: methyl 2-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1H-benzimidazole-6-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.134724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.703801
• LogD (pH = 7.4): 2.719074
• Log P: 2.7263117
• Molar Refractivity: 104.8629 cm^3
• Polarizability: 33.36002 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -4.02
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5