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

• ChemBase ID: 470148
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N[C@H]1c2c(CC1)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N[C@@H]1CCc2c1cccc2
• InChI: InChI=1S/C18H23N5O/c19-13-6-8-14(9-7-13)23-11-17(21-22-23)18(24)20-16-10-5-12-3-1-2-4-15(12)16/h1-4,11,13-14,16H,5-10,19H2,(H,20,24)/t13-,14+,16-/m1/s1
• InChIKey: JXQNYQJXDMDDMU-IJEWVQPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.822067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9731078
• LogD (pH = 7.4): -0.68514735
• Log P: 1.8936789
• Molar Refractivity: 103.4561 cm^3
• Polarizability: 35.25615 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -2.33
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 3