1-(cyclopropylmethyl)-4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 661568
• Molecular Formular: C17H30N4O2S
• Molecular Mass: 354.5107
• Monoisotopic Mass: 354.20894722
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C17H30N4O2S/c1-4-20-12-16(10-18-20)24(22,23)21-9-5-8-19(11-15-6-7-15)17(13-21)14(2)3/h10,12,14-15,17H,4-9,11,13H2,1-3H3
• InChIKey: GSJMGLLNUVJFCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1205926
• LogD (pH = 7.4): 0.6192579
• Log P: 1.8030236
• Molar Refractivity: 107.9332 cm^3
• Polarizability: 38.201927 Å^3
• Polar Surface Area: 58.44 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: 2.99
• LOG S: -3.33
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5