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

• ChemBase ID: 480852
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: C1(=C(C1C(=O)NCc1nn2c(c1)CN(CCC2)CCC)C)c1ccccc1
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C1C(=C1C)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-3-10-25-11-7-12-26-19(15-25)13-18(24-26)14-23-22(27)21-16(2)20(21)17-8-5-4-6-9-17/h4-6,8-9,13,21H,3,7,10-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: GOBBCXHQWTXOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.971718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6986251
• LogD (pH = 7.4): 1.0389409
• Log P: 2.2334902
• Molar Refractivity: 120.1204 cm^3
• Polarizability: 41.69946 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -3.68
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6