N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase ID: 838936
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1n(c(cc1C)C)CCCNC(=O)C1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C18H23N3O2/c1-13-12-14(2)21(20-13)11-5-10-19-18(22)17-9-8-15-6-3-4-7-16(15)23-17/h3-4,6-7,12,17H,5,8-11H2,1-2H3,(H,19,22)
• InChIKey: IPOHOUFEICSCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC Traditional name: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]chromane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.02998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0241175
• LogD (pH = 7.4): 2.0271382
• Log P: 2.0271769
• Molar Refractivity: 100.5796 cm^3
• Polarizability: 34.2988 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -3.54
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5