4-(cyclopropylmethyl)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 336206
• Molecular Formular: C17H28N4O3S
• Molecular Mass: 368.49422
• Monoisotopic Mass: 368.18821178
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C17H28N4O3S/c1-4-19-11-15(9-18-19)25(23,24)20-8-7-17(22)21(10-14-5-6-14)16(12-20)13(2)3/h9,11,13-14,16H,4-8,10,12H2,1-3H3
• InChIKey: KXOHHBFKIYQIKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-1-(1-ethylpyrazol-4-ylsulfonyl)-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0798217
• LogD (pH = 7.4): 1.0798248
• Log P: 1.0798249
• Molar Refractivity: 107.4483 cm^3
• Polarizability: 37.926678 Å^3
• Polar Surface Area: 75.51 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: 2.05
• LOG S: -3.64
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5