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

• ChemBase ID: 861465
• Molecular Formular: C13H20N6S
• Molecular Mass: 292.4031
• Monoisotopic Mass: 292.14701567
• SMILES: c1(c(nn(c1)CC=C)C)CNCCCc1sc(nn1)N
• Canonical SMILES: C=CCn1nc(c(c1)CNCCCc1nnc(s1)N)C
• InChI: InChI=1S/C13H20N6S/c1-3-7-19-9-11(10(2)18-19)8-15-6-4-5-12-16-17-13(14)20-12/h3,9,15H,1,4-8H2,2H3,(H2,14,17)
• InChIKey: BFHHCZBZHMYEQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)propyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[3-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)propyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(3-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}propyl)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044022
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3423126
• LogD (pH = 7.4): -1.0366707
• Log P: 0.7757583
• Molar Refractivity: 94.8625 cm^3
• Polarizability: 30.643717 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -0.82
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 8