(1S,3R)-N1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,2,N2,N3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase ID: 647928
• Molecular Formular: C21H36N4O2
• Molecular Mass: 376.53614
• Monoisotopic Mass: 376.28382641
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)[C@@]1(C([C@H](C(=O)N(C)C)CC1)(C)C)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C)C
• InChI: InChI=1S/C21H36N4O2/c1-9-12-25-15(3)16(14(2)23-25)13-22-19(27)21(6)11-10-17(20(21,4)5)18(26)24(7)8/h17H,9-13H2,1-8H3,(H,22,27)/t17-,21+/m0/s1
• InChIKey: TYOKRXBIPCDZMP-LAUBAEHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-N1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,2,N2,N3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC Traditional name: (1S,3R)-N1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,2,N2,N3,3-pentamethylcyclopentane-1,3-dicarboxamide
• Synonyms: (1S*,3R*)-N~1~-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.641217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2292156
• LogD (pH = 7.4): 2.2311265
• Log P: 2.2311509
• Molar Refractivity: 119.8738 cm^3
• Polarizability: 41.732327 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -3.63
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6