N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 537116
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: c1(sc(nn1)N)C(NC(=O)CCc1c(n(nc1C)C)C)c1ccccc1
• Canonical SMILES: O=C(NC(c1nnc(s1)N)c1ccccc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H22N6OS/c1-11-14(12(2)24(3)23-11)9-10-15(25)20-16(13-7-5-4-6-8-13)17-21-22-18(19)26-17/h4-8,16H,9-10H2,1-3H3,(H2,19,22)(H,20,25)
• InChIKey: HFVTVZRYTKPOLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.991388
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5930045
• LogD (pH = 7.4): 1.5954852
• Log P: 1.5955269
• Molar Refractivity: 115.1325 cm^3
• Polarizability: 38.25424 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -3.35
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6