1-[1-(azepan-1-yl)-2-methylpropan-2-yl]-3-(1-propyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase ID: 416786
• Molecular Formular: C16H30N6O
• Molecular Mass: 322.449
• Monoisotopic Mass: 322.24810961
• SMILES: c1(ncn(n1)CCC)NC(=O)NC(CN1CCCCCC1)(C)C
• Canonical SMILES: CCCn1cnc(n1)NC(=O)NC(CN1CCCCCC1)(C)C
• InChI: InChI=1S/C16H30N6O/c1-4-9-22-13-17-14(20-22)18-15(23)19-16(2,3)12-21-10-7-5-6-8-11-21/h13H,4-12H2,1-3H3,(H2,18,19,20,23)
• InChIKey: FALSRCMWLXIMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(azepan-1-yl)-2-methylpropan-2-yl]-3-(1-propyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC Traditional name: 1-[1-(azepan-1-yl)-2-methylpropan-2-yl]-3-(1-propyl-1,2,4-triazol-3-yl)urea
• Synonyms: N-(2-azepan-1-yl-1,1-dimethylethyl)-N'-(1-propyl-1H-1,2,4-triazol-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.673248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9142253
• LogD (pH = 7.4): 0.51385254
• Log P: 2.4112744
• Molar Refractivity: 105.6096 cm^3
• Polarizability: 35.10174 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.6
• LOG S: -4.63
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6