N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 630378
• Molecular Formular: C16H21N7OS
• Molecular Mass: 359.44924
• Monoisotopic Mass: 359.15282933
• SMILES: n1(c(nnc1C)SCCNC(=O)c1cc(n[nH]1)c1n(ccc1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2[nH]nc(c2)c2cccn2C)nnc1C
• InChI: InChI=1S/C16H21N7OS/c1-4-23-11(2)18-21-16(23)25-9-7-17-15(24)13-10-12(19-20-13)14-6-5-8-22(14)3/h5-6,8,10H,4,7,9H2,1-3H3,(H,17,24)(H,19,20)
• InChIKey: KAOFUMRLIWONBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.376905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0069942
• LogD (pH = 7.4): 1.0030639
• Log P: 1.007514
• Molar Refractivity: 101.6766 cm^3
• Polarizability: 38.04516 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: 0.78
• LOG S: -2.49
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 7