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

• ChemBase ID: 707650
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C19H21N7O/c1-2-8-26-13-21-24-18(26)11-20-19(27)16-10-15(22-23-16)12-25-9-7-14-5-3-4-6-17(14)25/h3-7,9-10,13H,2,8,11-12H2,1H3,(H,20,27)(H,22,23)
• InChIKey: MLQBLKRIMZCVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.661848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5258195
• LogD (pH = 7.4): 1.5036749
• Log P: 1.5262331
• Molar Refractivity: 105.1017 cm^3
• Polarizability: 39.34501 Å^3
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.56
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 7