N-(3-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]carbamoyl]methoxy}phenyl)propanamide

• ChemBase ID: 498368
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)COc1cc(NC(=O)CC)ccc1)C(C)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H30N4O3/c1-7-20(26)22-17-9-8-10-18(11-17)28-13-21(27)25(14(2)3)12-19-15(4)23-24(6)16(19)5/h8-11,14H,7,12-13H2,1-6H3,(H,22,26)
• InChIKey: FSDZROVWTNRBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]carbamoyl]methoxy}phenyl)propanamide
• IUPAC Traditional name: N-[3-({isopropyl[(trimethylpyrazol-4-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-[3-(2-{isopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-2-oxoethoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.12679
• LogD (pH = 7.4): 2.128835
• Log P: 2.1288612
• Molar Refractivity: 122.1359 cm^3
• Polarizability: 41.675953 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.77
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8