N3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 697334
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)C1CN(C(=O)N(C)C)CCC1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C18H31N5O2/c1-6-16-13(2)20-23(14(16)3)11-9-19-17(24)15-8-7-10-22(12-15)18(25)21(4)5/h15H,6-12H2,1-5H3,(H,19,24)
• InChIKey: IYKTXEZEGPMKSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.724671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6925908
• LogD (pH = 7.4): 0.69509244
• Log P: 0.69512445
• Molar Refractivity: 110.052 cm^3
• Polarizability: 37.368324 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -3.14
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5