1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 703440
• Molecular Formular: C19H28N4OS
• Molecular Mass: 360.51682
• Monoisotopic Mass: 360.19838254
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCCN(CC1)Cc1cccs1)C
• InChI: InChI=1S/C19H28N4OS/c1-15(2)12-16-13-18(21(3)20-16)19(24)23-8-5-7-22(9-10-23)14-17-6-4-11-25-17/h4,6,11,13,15H,5,7-10,12,14H2,1-3H3
• InChIKey: IWCVTSDPNIKEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5008883
• LogD (pH = 7.4): 2.2189193
• Log P: 2.727027
• Molar Refractivity: 114.4967 cm^3
• Polarizability: 39.118065 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: 3
• H Donor: 0
• Log P: 1.51
• LOG S: -3.12
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5