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

• ChemBase ID: 506833
• Molecular Formular: C18H32N4O2S
• Molecular Mass: 368.53728
• Monoisotopic Mass: 368.22459728
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)S(=O)(=O)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H32N4O2S/c1-13(2)17-12-22(10-6-9-21(17)11-16-7-8-16)25(23,24)18-14(3)19-20(5)15(18)4/h13,16-17H,6-12H2,1-5H3
• InChIKey: GIJYYKSHSRIBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-2-(propan-2-yl)-4-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-2-isopropyl-4-(trimethylpyrazol-4-ylsulfonyl)-1,4-diazepane
• Synonyms: 1-(cyclopropylmethyl)-2-isopropyl-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1598179
• LogD (pH = 7.4): 0.5764619
• Log P: 1.777147
• Molar Refractivity: 112.9258 cm^3
• Polarizability: 39.884586 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.38
• LOG S: -3.77
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4