N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 636010
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H26N4O2/c25-20(9-7-16-12-17-13-21-10-3-11-24(17)23-16)22-14-18-8-6-15-4-1-2-5-19(15)26-18/h1-2,4-5,12,18,21H,3,6-11,13-14H2,(H,22,25)/t18-/m1/s1
• InChIKey: PNXYBHBRSDPAJW-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.479423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5667052
• LogD (pH = 7.4): 0.054720737
• Log P: 1.3291309
• Molar Refractivity: 111.32 cm^3
• Polarizability: 38.780437 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.97
• LOG S: -2.61
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5