2-methoxy-4-{2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propyl}phenol

• ChemBase ID: 681882
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(nn2c(c1)CN(C(Cc1cc(c(cc1)O)OC)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(ccc1O)CC(N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H30N4O3/c1-16(12-17-6-7-20(27)21(13-17)29-2)25-10-5-11-26-18(15-25)14-19(23-26)22(28)24-8-3-4-9-24/h6-7,13-14,16,27H,3-5,8-12,15H2,1-2H3
• InChIKey: SZFYILILUKAVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.222157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.019428223
• LogD (pH = 7.4): 1.7263851
• Log P: 2.2090516
• Molar Refractivity: 124.5493 cm^3
• Polarizability: 42.87027 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -3.19
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5