4-[1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]pyridazine

• ChemBase ID: 691508
• Molecular Formular: C16H14ClN5O
• Molecular Mass: 327.76826
• Monoisotopic Mass: 327.08868777
• SMILES: n1(c(nc(n1)C1CC1)c1cnncc1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1c1ccnnc1)C1CC1)Cl
• InChI: InChI=1S/C16H14ClN5O/c1-23-14-5-4-12(17)8-13(14)22-16(11-6-7-18-19-9-11)20-15(21-22)10-2-3-10/h4-10H,2-3H2,1H3
• InChIKey: JAJCUNLQXAKURS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]pyridazine
• IUPAC Traditional name: 4-[2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]pyridazine
• Synonyms: 4-[1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6019573
• LogD (pH = 7.4): 2.6019888
• Log P: 2.6019893
• Molar Refractivity: 99.6934 cm^3
• Polarizability: 34.117603 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.54
• LOG S: -3.76
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 4