4-(cyclopropylmethyl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 689072
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: n1(ncc(c1)CN1CCC(=O)N(CC2CC2)CC1)c1ccccc1
• Canonical SMILES: O=C1CCN(CCN1CC1CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c24-19-8-9-21(10-11-22(19)14-16-6-7-16)13-17-12-20-23(15-17)18-4-2-1-3-5-18/h1-5,12,15-16H,6-11,13-14H2
• InChIKey: QAWFSDKBPYWHJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-1-[(1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.21997735
• LogD (pH = 7.4): 1.4864101
• Log P: 1.964919
• Molar Refractivity: 95.335 cm^3
• Polarizability: 37.102074 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.01
• LOG S: -1.01
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5