N-[1-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 672295
• Molecular Formular: C17H21N7OS
• Molecular Mass: 371.45994
• Monoisotopic Mass: 371.15282933
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC1(c2sc(nn2)N)CCCCC1
• Canonical SMILES: Nc1nnc(s1)C1(CCCCC1)NC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C17H21N7OS/c1-24-9-5-6-13(24)11-10-12(21-20-11)14(25)19-17(7-3-2-4-8-17)15-22-23-16(18)26-15/h5-6,9-10H,2-4,7-8H2,1H3,(H2,18,23)(H,19,25)(H,20,21)
• InChIKey: CESZUYSCRRIKMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.363031
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9837407
• LogD (pH = 7.4): 1.9792242
• Log P: 1.9838116
• Molar Refractivity: 102.3937 cm^3
• Polarizability: 38.37455 Å^3
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.78
• LOG S: -2.57
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 4