1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-1,4-diazepan-5-one

• ChemBase ID: 675797
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1cc2n(n1)CCCN(C2)C(C)C
• InChI: InChI=1S/C16H25N5O2/c1-12(2)20-6-3-7-21-13(11-20)10-14(18-21)16(23)19-8-4-15(22)17-5-9-19/h10,12H,3-9,11H2,1-2H3,(H,17,22)
• InChIKey: YVBBJCXNWVDCAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-1,4-diazepan-5-one
• Synonyms: 1-[(5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.87412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4625072
• LogD (pH = 7.4): -0.8091131
• Log P: -0.43163115
• Molar Refractivity: 99.4791 cm^3
• Polarizability: 33.306458 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -2.73
• LOG S: -0.51
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 2