3-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(azepane-1-carbonyl)phenyl]urea

• ChemBase ID: 636241
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: n1c([nH]nc1CNC(=O)Nc1cc(C(=O)N2CCCCCC2)ccc1)N
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCCC1)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H23N7O2/c18-16-21-14(22-23-16)11-19-17(26)20-13-7-5-6-12(10-13)15(25)24-8-3-1-2-4-9-24/h5-7,10H,1-4,8-9,11H2,(H2,19,20,26)(H3,18,21,22,23)
• InChIKey: ZWEPEADTGBHFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(azepane-1-carbonyl)phenyl]urea
• IUPAC Traditional name: 3-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(azepane-1-carbonyl)phenyl]urea
• Synonyms: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-N'-[3-(azepan-1-ylcarbonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.367454
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.4843243
• LogD (pH = 7.4): 1.4571617
• Log P: 1.5005039
• Molar Refractivity: 101.2677 cm^3
• Polarizability: 36.20712 Å^3
• Polar Surface Area: 129.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.17
• LOG S: -3.26
• Polar Surface Area: 129.03 Å^2
• Rotatable Bonds: 4