N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 323511
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H27N5O3/c1-13-7-17(27-23-13)8-14-11-26-12-18(14)21-19(25)4-3-15-9-16-10-20-5-2-6-24(16)22-15/h7,9,14,18,20H,2-6,8,10-12H2,1H3,(H,21,25)/t14-,18+/m1/s1
• InChIKey: YUQVXDOVBLWZAY-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.917686
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5360527
• LogD (pH = 7.4): -1.9146214
• Log P: -0.6402112
• Molar Refractivity: 111.9745 cm^3
• Polarizability: 38.505577 Å^3
• Polar Surface Area: 94.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.24
• LOG S: -2.17
• Polar Surface Area: 94.21 Å^2
• Rotatable Bonds: 6