5-(1H-indol-1-ylmethyl)-N-[2-(propan-2-ylsulfanyl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 534324
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCCSC(C)C
• Canonical SMILES: CC(SCCNC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C18H22N4OS/c1-13(2)24-10-8-19-18(23)16-11-15(20-21-16)12-22-9-7-14-5-3-4-6-17(14)22/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: YJICDYJMTMZGPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-1-ylmethyl)-N-[2-(propan-2-ylsulfanyl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(indol-1-ylmethyl)-N-[2-(isopropylsulfanyl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-indol-1-ylmethyl)-N-[2-(isopropylthio)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.695897
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0624318
• LogD (pH = 7.4): 3.0418067
• Log P: 3.062705
• Molar Refractivity: 100.2135 cm^3
• Polarizability: 38.810684 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.2
• LOG S: -3.58
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 7