3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-(1-pentanoylazepan-3-yl)propanamide

• ChemBase ID: 607308
• Molecular Formular: C16H26ClN5O2
• Molecular Mass: 355.86294
• Monoisotopic Mass: 355.17750278
• SMILES: n1c(n[nH]c1CCC(=O)NC1CN(C(=O)CCCC)CCCC1)Cl
• Canonical SMILES: CCCCC(=O)N1CCCCC(C1)NC(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C16H26ClN5O2/c1-2-3-7-15(24)22-10-5-4-6-12(11-22)18-14(23)9-8-13-19-16(17)21-20-13/h12H,2-11H2,1H3,(H,18,23)(H,19,20,21)
• InChIKey: WSIIKHJBQKSHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-(1-pentanoylazepan-3-yl)propanamide
• IUPAC Traditional name: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-N-(1-pentanoylazepan-3-yl)propanamide
• Synonyms: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-(1-pentanoylazepan-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.37556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6089019
• LogD (pH = 7.4): 1.5669162
• Log P: 1.6094667
• Molar Refractivity: 94.4024 cm^3
• Polarizability: 35.81017 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -3.17
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7