N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 604655
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCC1COc2c(C1)ccc(c2)OC)C
• InChI: InChI=1S/C19H25N3O3/c1-4-7-22-11-17(13(2)21-22)19(23)20-10-14-8-15-5-6-16(24-3)9-18(15)25-12-14/h5-6,9,11,14H,4,7-8,10,12H2,1-3H3,(H,20,23)
• InChIKey: ITXWXBZZNHTEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.492611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1167755
• LogD (pH = 7.4): 2.1169093
• Log P: 2.1169112
• Molar Refractivity: 107.7358 cm^3
• Polarizability: 36.616062 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.17
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6