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

• ChemBase ID: 467765
• Molecular Formular: C20H25ClN4O
• Molecular Mass: 372.8917
• Monoisotopic Mass: 372.17168912
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1Cl)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H25ClN4O/c21-19-5-2-1-4-18(19)15-8-11-24(14-15)20(26)7-6-16-12-17-13-22-9-3-10-25(17)23-16/h1-2,4-5,12,15,22H,3,6-11,13-14H2
• InChIKey: AYQIGNDSHNBWBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• IUPAC Traditional name: 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• Synonyms: 2-{3-[3-(2-chlorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0226841
• LogD (pH = 7.4): 0.59874207
• Log P: 1.873152
• Molar Refractivity: 114.9961 cm^3
• Polarizability: 40.046467 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.68
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4