1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-4-[2-(thiophen-3-yl)acetyl]-1,4-diazepan-2-one

• ChemBase ID: 860328
• Molecular Formular: C22H25N5O3S
• Molecular Mass: 439.5306
• Monoisotopic Mass: 439.16781069
• SMILES: N1(C(=O)Cc2cscc2)CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1ccncc1
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)Cc1ccsc1
• InChI: InChI=1S/C22H25N5O3S/c1-25-10-19(9-24-25)11-26-12-20(30-15-17-2-5-23-6-3-17)13-27(14-22(26)29)21(28)8-18-4-7-31-16-18/h2-7,9-10,16,20H,8,11-15H2,1H3
• InChIKey: HYNBSWXLGGFSHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-4-[2-(thiophen-3-yl)acetyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-4-[2-(thiophen-3-yl)acetyl]-1,4-diazepan-2-one
• Synonyms: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-4-(3-thienylacetyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.399876
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.54613096
• LogD (pH = 7.4): 0.6491069
• Log P: 0.6506389
• Molar Refractivity: 128.5036 cm^3
• Polarizability: 44.831604 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.4
• LOG S: -2.7
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7