N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 716200
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: n1[nH]c2c(c1CCC(=O)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)CCCC2
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H26N4O3/c1-12-8-14(26-23-12)9-13-10-25-11-18(13)20-19(24)7-6-17-15-4-2-3-5-16(15)21-22-17/h8,13,18H,2-7,9-11H2,1H3,(H,20,24)(H,21,22)/t13-,18+/m1/s1
• InChIKey: GLQDZNDEDLGJLN-ACJLOTCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.825666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0854763
• LogD (pH = 7.4): 1.0856733
• Log P: 1.0856758
• Molar Refractivity: 98.2503 cm^3
• Polarizability: 36.905056 Å^3
• Polar Surface Area: 93.04 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: 1.06
• LOG S: -2.71
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6