N-(1-{[(oxolan-2-ylmethyl)(propyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

• ChemBase ID: 659948
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C22H30N4O4/c1-2-11-25(16-20-9-6-12-29-20)22(28)17-26-15-18(14-23-26)24-21(27)10-13-30-19-7-4-3-5-8-19/h3-5,7-8,14-15,20H,2,6,9-13,16-17H2,1H3,(H,24,27)
• InChIKey: MXVSSQKJLGRWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[(oxolan-2-ylmethyl)(propyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide
• IUPAC Traditional name: N-(1-{[(oxolan-2-ylmethyl)(propyl)carbamoyl]methyl}pyrazol-4-yl)-3-phenoxypropanamide
• Synonyms: N-(1-{2-oxo-2-[propyl(tetrahydro-2-furanylmethyl)amino]ethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8090274
• LogD (pH = 7.4): 1.809027
• Log P: 1.8090447
• Molar Refractivity: 125.7134 cm^3
• Polarizability: 43.74252 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.15
• LOG S: -4.56
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 9