N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase ID: 541005
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCCC2)C)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c1-23(13-19-17-5-3-2-4-6-18(17)21-22-19)20(25)15-11-16(27-14-15)12-24-7-9-26-10-8-24/h11,14H,2-10,12-13H2,1H3,(H,21,22)
• InChIKey: JCHIVUCGPWNKPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-5-(4-morpholinylmethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4953979
• LogD (pH = 7.4): 1.8192477
• Log P: 1.8254267
• Molar Refractivity: 104.8304 cm^3
• Polarizability: 39.155373 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.32
• LOG S: -3.04
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5