N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 574741
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: n1[nH]c2c(c1CNC(=O)C1Cc3c(OC1)cccc3)CCCCC2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C19H23N3O2/c23-19(14-10-13-6-4-5-9-18(13)24-12-14)20-11-17-15-7-2-1-3-8-16(15)21-22-17/h4-6,9,14H,1-3,7-8,10-12H2,(H,20,23)(H,21,22)
• InChIKey: QRDVQZHDKOGZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8663497
• LogD (pH = 7.4): 2.866461
• Log P: 2.8664627
• Molar Refractivity: 93.1291 cm^3
• Polarizability: 35.412178 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.07
• LOG S: -4.2
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3