N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 729400
• Molecular Formular: C15H16N6OS
• Molecular Mass: 328.39214
• Monoisotopic Mass: 328.11063016
• SMILES: s1c(nnc1CCCNC(=O)c1ccc(c2n[nH]cc2)cc1)N
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C15H16N6OS/c16-15-21-20-13(23-15)2-1-8-17-14(22)11-5-3-10(4-6-11)12-7-9-18-19-12/h3-7,9H,1-2,8H2,(H2,16,21)(H,17,22)(H,18,19)
• InChIKey: HLZNGUDHIGVLTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.968833
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3383523
• LogD (pH = 7.4): 1.3385035
• Log P: 1.3385055
• Molar Refractivity: 91.3836 cm^3
• Polarizability: 34.091022 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.9
• LOG S: -2.36
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6