N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1,3,5-trimethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 585714
• Molecular Formular: C14H22N6O
• Molecular Mass: 290.36408
• Monoisotopic Mass: 290.18550935
• SMILES: c1(c(nn(c1C)C)C)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1nc(n(n1)CCCNC(=O)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C14H22N6O/c1-9-13(10(2)19(5)17-9)14(21)15-7-6-8-20-12(4)16-11(3)18-20/h6-8H2,1-5H3,(H,15,21)
• InChIKey: XJCFEHMZWABBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1,3,5-trimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1,3,5-trimethylpyrazole-4-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1,3,5-trimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.853759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.027259838
• LogD (pH = 7.4): -0.025836816
• Log P: -0.025818516
• Molar Refractivity: 104.7747 cm^3
• Polarizability: 29.872671 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.1
• LOG S: -2.71
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5