5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 698433
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCN(Cc3sccc3)CCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H19N5OS/c23-17(13-4-5-15-16(11-13)19-20-18-15)22-7-2-6-21(8-9-22)12-14-3-1-10-24-14/h1,3-5,10-11H,2,6-9,12H2,(H,18,19,20)
• InChIKey: QRKWFFVSUPQKTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08947435
• LogD (pH = 7.4): 1.5701085
• Log P: 1.7462264
• Molar Refractivity: 95.3479 cm^3
• Polarizability: 36.6944 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -2.93
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3