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

• ChemBase ID: 831944
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: s1c(nnc1CCCNC(=O)c1cc(Cn2nccc2)ccc1)N
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C16H18N6OS/c17-16-21-20-14(24-16)6-2-7-18-15(23)13-5-1-4-12(10-13)11-22-9-3-8-19-22/h1,3-5,8-10H,2,6-7,11H2,(H2,17,21)(H,18,23)
• InChIKey: CDMYVNPBHKZFQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.108426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1534516
• LogD (pH = 7.4): 1.1535773
• Log P: 1.153579
• Molar Refractivity: 106.448 cm^3
• Polarizability: 34.53151 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -2.18
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 7