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

• ChemBase ID: 386625
• 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(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C16H25N7O/c1-10(7-13-8-11(2)19-20-13)18-16(24)15-9-23(22-21-15)14-5-3-12(17)4-6-14/h8-10,12,14H,3-7,17H2,1-2H3,(H,18,24)(H,19,20)/t10?,12-,14+
• InChIKey: JVIFIKZLCNMTLF-NANZOTIMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.852186
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6865692
• LogD (pH = 7.4): -2.3973854
• Log P: 0.18496579
• Molar Refractivity: 103.3159 cm^3
• Polarizability: 34.589375 Å^3
• Polar Surface Area: 114.51 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: -0.42
• LOG S: -2.57
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 5