4-(oxolane-2-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 406989
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: C(=O)(N1CCN(C(=O)C2OCCC2)CCC1)Nc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CCCO1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H25N5O3/c26-19(18-7-2-14-28-18)23-9-4-10-24(13-12-23)20(27)22-16-5-1-6-17(15-16)25-11-3-8-21-25/h1,3,5-6,8,11,15,18H,2,4,7,9-10,12-14H2,(H,22,27)
• InChIKey: JNGQJMDMKMZPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolane-2-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-(oxolane-2-carbonyl)-N-[3-(pyrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• Synonyms: N-[3-(1H-pyrazol-1-yl)phenyl]-4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.171936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98813003
• LogD (pH = 7.4): 0.98818576
• Log P: 0.98818713
• Molar Refractivity: 106.6792 cm^3
• Polarizability: 40.453945 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -3.45
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3