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

• ChemBase ID: 640546
• Molecular Formular: C14H21N7OS
• Molecular Mass: 335.42784
• Monoisotopic Mass: 335.15282933
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCc1nc(sc1)N
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1csc(n1)N
• InChI: InChI=1S/C14H21N7OS/c15-9-1-3-11(4-2-9)21-7-12(19-20-21)13(22)17-6-5-10-8-23-14(16)18-10/h7-9,11H,1-6,15H2,(H2,16,18)(H,17,22)/t9-,11+
• InChIKey: BYYAGSYPDZLSPU-JGZJWPJOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.743163
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.7437716
• LogD (pH = 7.4): -2.3973095
• Log P: 0.17195289
• Molar Refractivity: 99.4346 cm^3
• Polarizability: 33.143963 Å^3
• Polar Surface Area: 124.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.16
• LOG S: -1.97
• Polar Surface Area: 124.74 Å^2
• Rotatable Bonds: 5