1-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 780324
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(Cc2nn3c(c2)CNCCC3)CC1
• Canonical SMILES: O=c1[nH]c2c(n1C1CCN(CC1)Cc1nn3c(c1)CNCCC3)cccc2
• InChI: InChI=1S/C20H26N6O/c27-20-22-18-4-1-2-5-19(18)26(20)16-6-10-24(11-7-16)14-15-12-17-13-21-8-3-9-25(17)23-15/h1-2,4-5,12,16,21H,3,6-11,13-14H2,(H,22,27)
• InChIKey: COFKHWMYFBHDCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.898596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.781149
• LogD (pH = 7.4): -0.461921
• Log P: 0.8178047
• Molar Refractivity: 117.5775 cm^3
• Polarizability: 40.086636 Å^3
• Polar Surface Area: 65.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -3.06
• Polar Surface Area: 70.88 Å^2
• Rotatable Bonds: 3