1-[3-(3-cyclopropyl-1-propyl-1H-1,2,4-triazol-5-yl)propyl]azepane

• ChemBase ID: 525772
• Molecular Formular: C17H30N4
• Molecular Mass: 290.4469
• Monoisotopic Mass: 290.24704698
• SMILES: n1c(nn(c1CCCN1CCCCCC1)CCC)C1CC1
• Canonical SMILES: CCCn1nc(nc1CCCN1CCCCCC1)C1CC1
• InChI: InChI=1S/C17H30N4/c1-2-11-21-16(18-17(19-21)15-9-10-15)8-7-14-20-12-5-3-4-6-13-20/h15H,2-14H2,1H3
• InChIKey: ITMYJPGPONBEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.039019354
• LogD (pH = 7.4): 1.4331152
• Log P: 3.5223448
• Molar Refractivity: 99.4988 cm^3
• Polarizability: 33.707893 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -2.77
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7