methyl 4-[2-amino-6-(1H-1,3-benzodiazol-2-yl)-3-cyanopyridin-4-yl]-1H-pyrazole-3-carboxylate

• ChemBase ID: 843795
• Molecular Formular: C18H13N7O2
• Molecular Mass: 359.34152
• Monoisotopic Mass: 359.11307269
• SMILES: c1(c(n[nH]c1)C(=O)OC)c1c(c(nc(c2nc3c([nH]2)cccc3)c1)N)C#N
• Canonical SMILES: COC(=O)c1n[nH]cc1c1cc(nc(c1C#N)N)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H13N7O2/c1-27-18(26)15-11(8-21-25-15)9-6-14(22-16(20)10(9)7-19)17-23-12-4-2-3-5-13(12)24-17/h2-6,8H,1H3,(H2,20,22)(H,21,25)(H,23,24)
• InChIKey: VYFRDGHYRLTMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-amino-6-(1H-1,3-benzodiazol-2-yl)-3-cyanopyridin-4-yl]-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-[2-amino-6-(1H-1,3-benzodiazol-2-yl)-3-cyanopyridin-4-yl]-1H-pyrazole-3-carboxylate
• Synonyms: methyl 4-[2-amino-6-(1H-benzimidazol-2-yl)-3-cyanopyridin-4-yl]-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.967098
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.2146
• LogD (pH = 7.4): 2.2136939
• Log P: 2.2148166
• Molar Refractivity: 108.7536 cm^3
• Polarizability: 39.199745 Å^3
• Polar Surface Area: 146.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.57
• LOG S: -4.28
• Polar Surface Area: 146.36 Å^2
• Rotatable Bonds: 4