1-(thiophen-2-ylmethyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepane

• ChemBase ID: 672707
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N2CCN(Cc3sccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1nc[nH]n1)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H21N5OS/c25-19(16-6-4-15(5-7-16)18-20-14-21-22-18)24-9-2-8-23(10-11-24)13-17-3-1-12-26-17/h1,3-7,12,14H,2,8-11,13H2,(H,20,21,22)
• InChIKey: AENHZIQWRMIXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-ylmethyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepane
• IUPAC Traditional name: 1-(thiophen-2-ylmethyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepane
• Synonyms: 1-(2-thienylmethyl)-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.450358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4660609
• LogD (pH = 7.4): 2.1998956
• Log P: 2.5912206
• Molar Refractivity: 115.6204 cm^3
• Polarizability: 39.45168 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -3.42
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4