N,N-diethyl-1-[(1s,4s)-4-cyclobutaneamidocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 391790
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)C2CCC2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)C1CCC1)CC
• InChI: InChI=1S/C18H29N5O2/c1-3-22(4-2)18(25)16-12-23(21-20-16)15-10-8-14(9-11-15)19-17(24)13-6-5-7-13/h12-15H,3-11H2,1-2H3,(H,19,24)/t14-,15+
• InChIKey: KHHDTHWEBCJENU-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[(1s,4s)-4-cyclobutaneamidocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[(1s,4s)-4-cyclobutaneamidocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{cis-4-[(cyclobutylcarbonyl)amino]cyclohexyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.993219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.76657
• LogD (pH = 7.4): 1.7665703
• Log P: 1.7665704
• Molar Refractivity: 107.1006 cm^3
• Polarizability: 36.434155 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -4.01
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4