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

• ChemBase ID: 518192
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H26N4O3/c1-12-7-15(26-23-12)8-14-10-25-11-17(14)21-19(24)16-9-20-22-18(16)13-5-3-2-4-6-13/h7,9,13-14,17H,2-6,8,10-11H2,1H3,(H,20,22)(H,21,24)/t14-,17+/m1/s1
• InChIKey: IEIDILGQMAOCFS-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.306778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8154271
• LogD (pH = 7.4): 1.815015
• Log P: 1.8155503
• Molar Refractivity: 98.3017 cm^3
• Polarizability: 36.776855 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.11
• LOG S: -3.61
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5