1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 572712
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: n1cnn(c1)CCCC(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)CCCn1ncnc1
• InChI: InChI=1S/C16H23N5OS/c22-16(5-1-8-21-14-17-13-18-21)20-7-3-6-19(9-10-20)12-15-4-2-11-23-15/h2,4,11,13-14H,1,3,5-10,12H2
• InChIKey: WWQVHSDGWJFFBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 1-(2-thienylmethyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.550258
• LogD (pH = 7.4): 0.21245857
• Log P: 0.9030868
• Molar Refractivity: 103.7081 cm^3
• Polarizability: 34.94137 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.62
• LOG S: -2.16
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6