N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 355827
• Molecular Formular: C21H22ClN5O2
• Molecular Mass: 411.88468
• Monoisotopic Mass: 411.14620265
• SMILES: n1(nc(cc1C)C)C(C(=O)NCC1Oc2c(cc(cc2Cl)c2nccnc2)C1)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1
• InChI: InChI=1S/C21H22ClN5O2/c1-12-6-13(2)27(26-12)14(3)21(28)25-10-17-8-16-7-15(9-18(22)20(16)29-17)19-11-23-4-5-24-19/h4-7,9,11,14,17H,8,10H2,1-3H3,(H,25,28)
• InChIKey: AFQTUKDRFHVHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethylpyrazol-1-yl)propanamide
• Synonyms: N-{[7-chloro-5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.085927
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1386378
• LogD (pH = 7.4): 2.1409693
• Log P: 2.140999
• Molar Refractivity: 120.7872 cm^3
• Polarizability: 43.504227 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.01
• LOG S: -6.23
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5