N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 537839
• Molecular Formular: C18H20ClN5O
• Molecular Mass: 357.8373
• Monoisotopic Mass: 357.13563797
• SMILES: n1c([nH]c2c1ccc(c2)Cl)CNC(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C18H20ClN5O/c19-11-5-6-15-16(9-11)22-17(21-15)10-20-18(25)8-7-14-12-3-1-2-4-13(12)23-24-14/h5-6,9H,1-4,7-8,10H2,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: NOEBDBLEHGEFTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.106398
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4416242
• LogD (pH = 7.4): 2.552971
• Log P: 2.5546865
• Molar Refractivity: 97.1177 cm^3
• Polarizability: 37.966877 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.74
• LOG S: -4.15
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5