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

• ChemBase ID: 410166
• Molecular Formular: C14H21N5S2
• Molecular Mass: 323.48004
• Monoisotopic Mass: 323.1238377
• SMILES: c1(c(nn(c1)CC=C)C)CNCCCSc1sc(nn1)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCCCSc1nnc(s1)C)C
• InChI: InChI=1S/C14H21N5S2/c1-4-7-19-10-13(11(2)18-19)9-15-6-5-8-20-14-17-16-12(3)21-14/h4,10,15H,1,5-9H2,2-3H3
• InChIKey: QHNCBHVLGQYJOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3007828
• LogD (pH = 7.4): 0.07203218
• Log P: 1.7905554
• Molar Refractivity: 102.9713 cm^3
• Polarizability: 34.422405 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -1.91
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 9