1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 788797
• Molecular Formular: C21H26N4S
• Molecular Mass: 366.52294
• Monoisotopic Mass: 366.18781785
• SMILES: n1(nccc1)Cc1c(CN2CCN(Cc3sccc3)CCC2)cccc1
• Canonical SMILES: C1CN(CCN(C1)Cc1cccs1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H26N4S/c1-2-7-20(17-25-12-4-9-22-25)19(6-1)16-23-10-5-11-24(14-13-23)18-21-8-3-15-26-21/h1-4,6-9,12,15H,5,10-11,13-14,16-18H2
• InChIKey: HKDABQGXGPWQIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-[2-(1H-pyrazol-1-ylmethyl)benzyl]-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20426741
• LogD (pH = 7.4): 1.8364336
• Log P: 3.6114097
• Molar Refractivity: 120.5347 cm^3
• Polarizability: 41.956383 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.56
• LOG S: -3.05
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6