4-{3-cyclopropyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine

• ChemBase ID: 639144
• Molecular Formular: C15H18N8
• Molecular Mass: 310.35702
• Monoisotopic Mass: 310.16544262
• SMILES: n1(nc(nc1CCCn1nnnc1)C1CC1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1CCCn1cnnn1)C1CC1
• InChI: InChI=1S/C15H18N8/c1-11-9-16-7-6-13(11)23-14(18-15(19-23)12-4-5-12)3-2-8-22-10-17-20-21-22/h6-7,9-10,12H,2-5,8H2,1H3
• InChIKey: KPZZBXXPJADUSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-cyclopropyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine
• IUPAC Traditional name: 4-{3-cyclopropyl-5-[3-(1,2,3,4-tetrazol-1-yl)propyl]-1,2,4-triazol-1-yl}-3-methylpyridine
• Synonyms: 4-{3-cyclopropyl-5-[3-(1H-tetrazol-1-yl)propyl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.49300578
• LogD (pH = 7.4): 1.0075521
• Log P: 1.488967
• Molar Refractivity: 99.3723 cm^3
• Polarizability: 32.14785 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.42
• LOG S: -2.67
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 6