5-(1H-indol-1-ylmethyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 401390
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C20H21N5OS/c1-13(2)20-22-16(12-27-20)10-21-19(26)17-9-15(23-24-17)11-25-8-7-14-5-3-4-6-18(14)25/h3-9,12-13H,10-11H2,1-2H3,(H,21,26)(H,23,24)
• InChIKey: BWFRWRRMIVTGIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.668072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5349414
• LogD (pH = 7.4): 3.5135818
• Log P: 3.5358334
• Molar Refractivity: 106.7627 cm^3
• Polarizability: 41.18108 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.31
• LOG S: -3.94
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6