N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 397164
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: n1n(ccc1C)CCC(=O)N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)CCn1ccc(n1)C)Cc1cccnc1
• InChI: InChI=1S/C25H30N4O4/c1-19-7-11-29(27-19)12-8-25(30)28(17-21-4-3-10-26-15-21)16-20-5-6-23(24(14-20)31-2)33-22-9-13-32-18-22/h3-7,10-11,14-15,22H,8-9,12-13,16-18H2,1-2H3
• InChIKey: ZXFPHYCEOJOHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-3-(3-methylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-3-(3-methyl-1H-pyrazol-1-yl)-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6317021
• LogD (pH = 7.4): 1.7040162
• Log P: 1.7050393
• Molar Refractivity: 135.5573 cm^3
• Polarizability: 48.13174 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.29
• LOG S: -3.76
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 9