N-[(5-{[3-(2-aminoethyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxyacetamide

• ChemBase ID: 761893
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1cc(ccc1)CCN
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1cccc(c1)CCN
• InChI: InChI=1S/C20H29N5O2/c1-27-15-20(26)22-12-18-11-19-14-24(8-3-9-25(19)23-18)13-17-5-2-4-16(10-17)6-7-21/h2,4-5,10-11H,3,6-9,12-15,21H2,1H3,(H,22,26)
• InChIKey: AONRFEFMXUHMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[3-(2-aminoethyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxyacetamide
• IUPAC Traditional name: N-[(5-{[3-(2-aminoethyl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxyacetamide
• Synonyms: N-({5-[3-(2-aminoethyl)benzyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.210818
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.859287
• LogD (pH = 7.4): -2.5107572
• Log P: 0.1418067
• Molar Refractivity: 117.9674 cm^3
• Polarizability: 41.044437 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.84
• LOG S: -2.5
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 8