N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-3-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 541984
• Molecular Formular: C14H22N6O
• Molecular Mass: 290.36408
• Monoisotopic Mass: 290.18550935
• SMILES: c1(C(=O)N(Cc2n(cnn2)C(C)C)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C14H22N6O/c1-5-6-12-11(7-15-17-12)14(21)19(4)8-13-18-16-9-20(13)10(2)3/h7,9-10H,5-6,8H2,1-4H3,(H,15,17)
• InChIKey: ZTSCBNUSCAIGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-3-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-propyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.450364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5674118
• LogD (pH = 7.4): 0.56763214
• Log P: 0.56767386
• Molar Refractivity: 83.6113 cm^3
• Polarizability: 30.108217 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -1.89
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6