3-[5-(pyridin-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 709221
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(C2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CCC2)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O/c26-20(24-10-1-2-11-24)7-6-18-13-19-16-23(9-4-12-25(19)22-18)15-17-5-3-8-21-14-17/h3,5,8,13-14H,1-2,4,6-7,9-12,15-16H2
• InChIKey: IDCDKXOHMJNEHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(pyridin-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[5-(pyridin-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5-(3-pyridinylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3512193
• LogD (pH = 7.4): 0.29709825
• Log P: 0.66017914
• Molar Refractivity: 113.3751 cm^3
• Polarizability: 39.118797 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.22
• LOG S: -1.98
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5