N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 828148
• Molecular Formular: C17H25N7OS
• Molecular Mass: 375.4917
• Monoisotopic Mass: 375.18412946
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H25N7OS/c18-12-3-5-14(6-4-12)24-10-15(21-22-24)16(25)19-9-13-11-26-17(20-13)23-7-1-2-8-23/h10-12,14H,1-9,18H2,(H,19,25)/t12-,14+
• InChIKey: YLWSDRWVEHHPGF-XBXGTLAGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.555316
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5793264
• LogD (pH = 7.4): -1.2898831
• Log P: 1.2458158
• Molar Refractivity: 112.0044 cm^3
• Polarizability: 37.918324 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.73
• LOG S: -2.62
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 5