(1R,2S)-N1-butyl-N2-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]cyclohexane-1,2-dicarboxamide

• ChemBase ID: 856631
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: n1(c(cc(n1)C)CNC(=O)[C@@H]1[C@H](C(=O)NCCCC)CCCC1)C
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C18H30N4O2/c1-4-5-10-19-17(23)15-8-6-7-9-16(15)18(24)20-12-14-11-13(2)21-22(14)3/h11,15-16H,4-10,12H2,1-3H3,(H,19,23)(H,20,24)/t15-,16+/m1/s1
• InChIKey: ADBZYSCLZDIKEN-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N1-butyl-N2-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1R,2S)-N1-butyl-N2-[(2,5-dimethylpyrazol-3-yl)methyl]cyclohexane-1,2-dicarboxamide
• Synonyms: (1R*,2S*)-N-butyl-N'-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1,2-cyclohexanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.263749
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4731232
• LogD (pH = 7.4): 1.4739608
• Log P: 1.4739714
• Molar Refractivity: 105.3822 cm^3
• Polarizability: 36.294548 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.9
• LOG S: -2.41
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7