N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide

• ChemBase ID: 452756
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(NC(=O)c2cc(CN([C@@H]3[C@@H](O)COC3)CC)ccc2)c(cnn1C)C
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1cccc(c1)C(=O)Nc1c(C)cnn1C
• InChI: InChI=1S/C19H26N4O3/c1-4-23(16-11-26-12-17(16)24)10-14-6-5-7-15(8-14)19(25)21-18-13(2)9-20-22(18)3/h5-9,16-17,24H,4,10-12H2,1-3H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: BOXUCMSMLMEAEB-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide
• IUPAC Traditional name: N-(2,4-dimethylpyrazol-3-yl)-3-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)benzamide
• Synonyms: N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.621889
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.60021526
• LogD (pH = 7.4): 1.1120194
• Log P: 1.6048394
• Molar Refractivity: 112.7879 cm^3
• Polarizability: 38.279106 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.85
• LOG S: -2.54
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6