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

• ChemBase ID: 549495
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: c1(sc(nn1)N)C(NC(=O)CCc1c[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(NC(c1nnc(s1)N)c1ccccc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N5OS/c21-20-25-24-19(27-20)18(13-6-2-1-3-7-13)23-17(26)11-10-14-12-22-16-9-5-4-8-15(14)16/h1-9,12,18,22H,10-11H2,(H2,21,25)(H,23,26)
• InChIKey: UEHDUKDRRVIUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.224712
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9354954
• LogD (pH = 7.4): 2.9354916
• Log P: 2.9354973
• Molar Refractivity: 107.5744 cm^3
• Polarizability: 41.330284 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.64
• LOG S: -3.34
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6