2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]pyridin-3-ol

• ChemBase ID: 554795
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)c1ncccc1O)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1ncccc1O)N1CCCC1
• InChI: InChI=1S/C18H21N5O3/c24-15-5-3-6-19-16(15)18(26)22-9-4-10-23-13(12-22)11-14(20-23)17(25)21-7-1-2-8-21/h3,5-6,11,24H,1-2,4,7-10,12H2
• InChIKey: RDQRSNCVSLTMLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]pyridin-3-ol
• IUPAC Traditional name: 2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]pyridin-3-ol
• Synonyms: 2-{[2-(pyrrolidin-1-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]carbonyl}pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5179677
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8321582
• LogD (pH = 7.4): 0.5975146
• Log P: 0.83626014
• Molar Refractivity: 106.7125 cm^3
• Polarizability: 35.467648 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.01
• LOG S: -3.09
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 2