N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)acetamide

• ChemBase ID: 565883
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNC[C@@H]1[C@H](O)CCCC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNC[C@H]1CCCC[C@H]1O)C
• InChI: InChI=1S/C16H28N4O2/c1-4-20-12(3)16(11(2)19-20)18-15(22)10-17-9-13-7-5-6-8-14(13)21/h13-14,17,21H,4-10H2,1-3H3,(H,18,22)/t13-,14-/m1/s1
• InChIKey: CDBUPDGTGOMJGG-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)acetamide
• IUPAC Traditional name: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)acetamide
• Synonyms: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-({[(1R*,2R*)-2-hydroxycyclohexyl]methyl}amino)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.435541
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1339762
• LogD (pH = 7.4): -0.43490076
• Log P: 0.6041277
• Molar Refractivity: 99.7642 cm^3
• Polarizability: 33.462757 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.2
• LOG S: -2.93
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6