N-[(5-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide

• ChemBase ID: 461874
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C20H28N6O/c1-2-7-25-14-16(11-22-25)13-24-8-4-9-26-19(15-24)10-18(23-26)12-21-20(27)17-5-3-6-17/h2,10-11,14,17H,1,3-9,12-13,15H2,(H,21,27)
• InChIKey: PZIMMXJBYPWIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[(5-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• Synonyms: N-({5-[(1-allyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.941696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.61201495
• LogD (pH = 7.4): 0.9829208
• Log P: 1.2849734
• Molar Refractivity: 128.3519 cm^3
• Polarizability: 40.267612 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.23
• LOG S: -3.0
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7