2-(1H-pyrrol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one

• ChemBase ID: 577896
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(nn2c(c1)CN(C(=O)C(n1cccc1)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(C(n1cccc1)C)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H25N5O2/c1-15(21-7-2-3-8-21)18(25)23-11-6-12-24-16(14-23)13-17(20-24)19(26)22-9-4-5-10-22/h2-3,7-8,13,15H,4-6,9-12,14H2,1H3
• InChIKey: HGGFVRVIQSXDER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
• IUPAC Traditional name: 2-(pyrrol-1-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
• Synonyms: 2-(pyrrolidin-1-ylcarbonyl)-5-[2-(1H-pyrrol-1-yl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0143715
• LogD (pH = 7.4): 1.0143723
• Log P: 1.0143723
• Molar Refractivity: 110.2383 cm^3
• Polarizability: 37.30799 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.08
• LOG S: -3.17
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 3