N'1-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclopropane-1,1-dicarboxamide

• ChemBase ID: 666061
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: C1(CC1)(C(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2)C(=O)N
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)C1(CC1)C(=O)N)C
• InChI: InChI=1S/C17H27N5O2/c1-12(2)10-21-6-3-7-22-14(11-21)8-13(20-22)9-19-16(24)17(4-5-17)15(18)23/h8,12H,3-7,9-11H2,1-2H3,(H2,18,23)(H,19,24)
• InChIKey: WAAHVCILFLCLMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropane-1,1-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.719471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7229314
• LogD (pH = 7.4): -0.9695327
• Log P: 0.14188917
• Molar Refractivity: 102.8568 cm^3
• Polarizability: 35.3403 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.35
• LOG S: -1.79
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6