5-propyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 683405
• Molecular Formular: C16H26N6S
• Molecular Mass: 334.48284
• Monoisotopic Mass: 334.19396586
• SMILES: c12n(nc(c1)CNc1sc(nn1)CCC)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNc1nnc(s1)CCC
• InChI: InChI=1S/C16H26N6S/c1-3-6-15-18-19-16(23-15)17-11-13-10-14-12-21(7-4-2)8-5-9-22(14)20-13/h10H,3-9,11-12H2,1-2H3,(H,17,19)
• InChIKey: KKSNBMIQXCULMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-propyl-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-propyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.750303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8956813
• LogD (pH = 7.4): 0.8419018
• Log P: 2.0364573
• Molar Refractivity: 108.3079 cm^3
• Polarizability: 35.67525 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -2.33
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 7