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

• ChemBase ID: 723692
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5O2/c20-15-5-7-16(8-6-15)24-11-17(22-23-24)19(25)21-10-13-9-14-3-1-2-4-18(14)26-12-13/h1-4,11,13,15-16H,5-10,12,20H2,(H,21,25)/t13?,15-,16+
• InChIKey: HQURYYAJZANDBE-VHRNVKJDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.743335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4533391
• LogD (pH = 7.4): -1.165126
• Log P: 1.4033623
• Molar Refractivity: 109.7347 cm^3
• Polarizability: 37.789303 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.01
• LOG S: -2.65
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 4