(1R)-1-[3-cyclopropyl-1-(1-propyl-1H-1,3-benzodiazol-2-yl)-1H-1,2,4-triazol-5-yl]butane-1,4-diamine

• ChemBase ID: 430325
• Molecular Formular: C19H27N7
• Molecular Mass: 353.46458
• Monoisotopic Mass: 353.2327939
• SMILES: n1(c2nc3c(n2CCC)cccc3)c(nc(n1)C1CC1)[C@H](N)CCCN
• Canonical SMILES: NCCC[C@H](c1nc(nn1c1nc2c(n1CCC)cccc2)C1CC1)N
• InChI: InChI=1S/C19H27N7/c1-2-12-25-16-8-4-3-7-15(16)22-19(25)26-18(14(21)6-5-11-20)23-17(24-26)13-9-10-13/h3-4,7-8,13-14H,2,5-6,9-12,20-21H2,1H3/t14-/m1/s1
• InChIKey: SRHYNINZBGFWAL-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[3-cyclopropyl-1-(1-propyl-1H-1,3-benzodiazol-2-yl)-1H-1,2,4-triazol-5-yl]butane-1,4-diamine
• IUPAC Traditional name: (1R)-1-[5-cyclopropyl-2-(1-propyl-1,3-benzodiazol-2-yl)-1,2,4-triazol-3-yl]butane-1,4-diamine
• Synonyms: (1R)-1-[3-cyclopropyl-1-(1-propyl-1H-benzimidazol-2-yl)-1H-1,2,4-triazol-5-yl]butane-1,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9251893
• LogD (pH = 7.4): -0.6375698
• Log P: 2.8676434
• Molar Refractivity: 103.176 cm^3
• Polarizability: 40.753235 Å^3
• Polar Surface Area: 100.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.3
• LOG S: -2.73
• Polar Surface Area: 100.57 Å^2
• Rotatable Bonds: 8