1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-(thiophen-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 819616
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1nn(c(c1)c1cccs1)C
• InChI: InChI=1S/C18H20N4O3S/c1-11-6-13(25-21-11)7-12-9-24-10-15(12)19-18(23)14-8-16(22(2)20-14)17-4-3-5-26-17/h3-6,8,12,15H,7,9-10H2,1-2H3,(H,19,23)/t12-,15+/m1/s1
• InChIKey: MHVDACZEJPLVNK-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-(thiophen-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-(thiophen-2-yl)pyrazole-3-carboxamide
• Synonyms: 1-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-5-(2-thienyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.243541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.424573
• LogD (pH = 7.4): 1.4245788
• Log P: 1.4245789
• Molar Refractivity: 109.2556 cm^3
• Polarizability: 37.894238 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.55
• LOG S: -2.38
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 5