N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 570492
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C16H25N7O/c1-3-13(15-8-9-18-22(15)2)19-16(24)14-10-23(21-20-14)12-6-4-11(17)5-7-12/h8-13H,3-7,17H2,1-2H3,(H,19,24)/t11-,12+,13?
• InChIKey: YAHJOKJCYYBMNW-FUNVUKJBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.9424529
• Log P: 0.63794726
• Molar Refractivity: 113.599 cm^3
• Polarizability: 34.5871 Å^3
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.83529
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2304769

供应商提供(Chembridge)

• Log P: -0.42
• LOG S: -2.57
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2