3-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 745628
• Molecular Formular: C13H19N7O
• Molecular Mass: 289.33626
• Monoisotopic Mass: 289.16510826
• SMILES: c1(nc(n[nH]1)N)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C13H19N7O/c1-20(12(21)11-15-13(14)19-18-11)7-10-8-5-3-2-4-6-9(8)16-17-10/h2-7H2,1H3,(H,16,17)(H3,14,15,18,19)
• InChIKey: WIEUIIBGMSJYAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: 5-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2H-1,2,4-triazole-3-carboxamide
• Synonyms: 3-amino-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.84049
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8853074
• LogD (pH = 7.4): 0.75679505
• Log P: 0.88735306
• Molar Refractivity: 81.8074 cm^3
• Polarizability: 28.715502 Å^3
• Polar Surface Area: 116.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.53
• LOG S: -1.76
• Polar Surface Area: 116.58 Å^2
• Rotatable Bonds: 3