3-[5-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase ID: 600196
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C20H26N4O4/c1-28-18-6-3-2-5-15(18)12-21-19(25)14-23-9-4-10-24-17(13-23)11-16(22-24)7-8-20(26)27/h2-3,5-6,11H,4,7-10,12-14H2,1H3,(H,21,25)(H,26,27)
• InChIKey: GNUKSESBLSDDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• Synonyms: 3-(5-{2-[(2-methoxybenzyl)amino]-2-oxoethyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9081814
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.660375
• LogD (pH = 7.4): -2.5925734
• Log P: -1.6300898
• Molar Refractivity: 115.6421 cm^3
• Polarizability: 40.127632 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.67
• LOG S: -2.59
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 8