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

• ChemBase ID: 357611
• Molecular Formular: C17H26N6OS
• Molecular Mass: 362.49294
• Monoisotopic Mass: 362.18888048
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCCc1nc(c(s1)C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H26N6OS/c1-11-12(2)25-16(20-11)4-3-9-19-17(24)15-10-23(22-21-15)14-7-5-13(18)6-8-14/h10,13-14H,3-9,18H2,1-2H3,(H,19,24)/t13-,14+
• InChIKey: PKDGXADFJWMCQX-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.747823
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4836991
• LogD (pH = 7.4): -1.1942801
• Log P: 1.3748603
• Molar Refractivity: 109.5129 cm^3
• Polarizability: 37.3284 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.99
• LOG S: -2.69
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6