2-(furan-2-yl)-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]azepane-1-carboxamide

• ChemBase ID: 414420
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: C(=O)(Nc1n(ncc1)Cc1sccc1)N1C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)Nc1ccnn1Cc1cccs1
• InChI: InChI=1S/C19H22N4O2S/c24-19(21-18-9-10-20-23(18)14-15-6-5-13-26-15)22-11-3-1-2-7-16(22)17-8-4-12-25-17/h4-6,8-10,12-13,16H,1-3,7,11,14H2,(H,21,24)
• InChIKey: PEIAUCVHVRCKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]azepane-1-carboxamide
• IUPAC Traditional name: 2-(furan-2-yl)-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]azepane-1-carboxamide
• Synonyms: 2-(2-furyl)-N-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]azepane-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.57
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.6186306
• LogD (pH = 7.4): 3.6186886
• Log P: 3.61869
• Molar Refractivity: 112.467 cm^3
• Polarizability: 38.12636 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.161492
• H Acceptors: 2