N-(3,4-dihydro-2H-1-benzopyran-3-yl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 330727
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H23N5O2/c19-13-5-7-15(8-6-13)23-10-16(21-22-23)18(24)20-14-9-12-3-1-2-4-17(12)25-11-14/h1-4,10,13-15H,5-9,11,19H2,(H,20,24)/t13-,14?,15+
• InChIKey: GVNZVHBXCNHBDQ-LNKTZMHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-(3,4-dihydro-2H-chromen-3-yl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.821698
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4980999
• LogD (pH = 7.4): -1.2101384
• Log P: 1.3686433
• Molar Refractivity: 104.7947 cm^3
• Polarizability: 35.95197 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.64
• LOG S: -2.24
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 3