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

• ChemBase ID: 627079
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C22H31N5O/c23-9-8-17-4-1-5-18(12-17)15-26-10-3-11-27-21(16-26)13-20(25-27)14-24-22(28)19-6-2-7-19/h1,4-5,12-13,19H,2-3,6-11,14-16,23H2,(H,24,28)
• InChIKey: UDEGVFWRJXPSQK-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]cyclobutanecarboxamide
• IUPAC Traditional name: N-[(5-{[3-(2-aminoethyl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• Synonyms: N-({5-[3-(2-aminoethyl)benzyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.202537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4608016
• LogD (pH = 7.4): -1.1122864
• Log P: 1.5402931
• Molar Refractivity: 123.5142 cm^3
• Polarizability: 43.309372 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -3.5
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 7