4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzamide

• ChemBase ID: 575415
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N[C@@H]2[C@@H](N3CCN(CC3)C)COC2)cc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1NC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-15-12-16(2)26(23-15)18-6-4-17(5-7-18)21(27)22-19-13-28-14-20(19)25-10-8-24(3)9-11-25/h4-7,12,19-20H,8-11,13-14H2,1-3H3,(H,22,27)/t19-,20-/m0/s1
• InChIKey: OVYFKMXCTDJUIP-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R*,4R*)-4-(4-methyl-1-piperazinyl)tetrahydro-3-furanyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4469595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.052352
• LogD (pH = 7.4): 0.6810059
• Log P: 1.23111
• Molar Refractivity: 110.6201 cm^3
• Polarizability: 42.622726 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -3.32
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4