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

• ChemBase ID: 621018
• Molecular Formular: C18H17N7OS
• Molecular Mass: 379.43888
• Monoisotopic Mass: 379.1215292
• SMILES: c1(sc(nn1)N)C(NC(=O)c1cc(n[nH]1)c1n(ccc1)C)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)NC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H17N7OS/c1-25-9-5-8-14(25)12-10-13(22-21-12)16(26)20-15(11-6-3-2-4-7-11)17-23-24-18(19)27-17/h2-10,15H,1H3,(H2,19,24)(H,20,26)(H,21,22)
• InChIKey: VIKSQGZLQCIFSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 39.470165 Å^3
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.362068
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8927524
• LogD (pH = 7.4): 1.8882254
• Log P: 1.8928233
• Molar Refractivity: 105.6976 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: 1.53
• LOG S: -3.27