5-(1H-indol-1-ylmethyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 735819
• Molecular Formular: C18H19N7O
• Molecular Mass: 349.38976
• Monoisotopic Mass: 349.16510826
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cn1cncn1
• InChI: InChI=1S/C18H19N7O/c1-13(9-25-12-19-11-20-25)21-18(26)16-8-15(22-23-16)10-24-7-6-14-4-2-3-5-17(14)24/h2-8,11-13H,9-10H2,1H3,(H,21,26)(H,22,23)
• InChIKey: WVMXBEXJPYKQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-1-ylmethyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(indol-1-ylmethyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-indol-1-ylmethyl)-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.675199
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.663621
• LogD (pH = 7.4): 1.6422504
• Log P: 1.6641451
• Molar Refractivity: 110.4071 cm^3
• Polarizability: 37.577263 Å^3
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.21
• LOG S: -4.96
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 6