1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 642131
• Molecular Formular: C21H25FN4OS
• Molecular Mass: 400.5128032
• Monoisotopic Mass: 400.17331066
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CCN(Cc2sccc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H25FN4OS/c1-27-17-5-6-19(20(22)12-17)21-16(13-23-24-21)14-25-7-3-8-26(10-9-25)15-18-4-2-11-28-18/h2,4-6,11-13H,3,7-10,14-15H2,1H3,(H,23,24)
• InChIKey: YPJAFMPBLWYVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.208106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.497637
• LogD (pH = 7.4): 2.0924373
• Log P: 3.7813668
• Molar Refractivity: 112.1499 cm^3
• Polarizability: 43.709152 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.94
• LOG S: -2.85
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5