N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 598347
• Molecular Formular: C15H23N7OS
• Molecular Mass: 349.45442
• Monoisotopic Mass: 349.16847939
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C15H23N7OS/c16-10-3-5-12(6-4-10)22-8-13(20-21-22)14(23)18-7-1-2-11-9-24-15(17)19-11/h8-10,12H,1-7,16H2,(H2,17,19)(H,18,23)/t10-,12+
• InChIKey: HTLUHJBPENTOJW-KLPPZKSPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.747825
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.4583418
• LogD (pH = 7.4): -2.1087122
• Log P: 0.4612587
• Molar Refractivity: 104.1896 cm^3
• Polarizability: 34.972717 Å^3
• Polar Surface Area: 124.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.55
• LOG S: -2.59
• Polar Surface Area: 124.74 Å^2
• Rotatable Bonds: 6