5-{3-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 768968
• Molecular Formular: C18H19N7S
• Molecular Mass: 365.45536
• Monoisotopic Mass: 365.14226464
• SMILES: c1(c2c(ncn2CCCc2sc(nn2)N)c2ccccc2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)c1n(CCCc2nnc(s2)N)cnc1c1ccccc1
• InChI: InChI=1S/C18H19N7S/c1-12-10-14(22-21-12)17-16(13-6-3-2-4-7-13)20-11-25(17)9-5-8-15-23-24-18(19)26-15/h2-4,6-7,10-11H,5,8-9H2,1H3,(H2,19,24)(H,21,22)
• InChIKey: WHSDUKWNDPFNEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{3-[5-(5-methyl-2H-pyrazol-3-yl)-4-phenylimidazol-1-yl]propyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-{3-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propyl}-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7631855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8584486
• LogD (pH = 7.4): 1.9860349
• Log P: 1.987993
• Molar Refractivity: 104.7427 cm^3
• Polarizability: 40.602455 Å^3
• Polar Surface Area: 98.3 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: 2.29
• LOG S: -3.82
• Polar Surface Area: 98.3 Å^2
• Rotatable Bonds: 6