1-[4-(2-{4-[(benzylamino)methyl]-1H-pyrazol-1-yl}ethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 515388
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1n(cc(c1)CNCc1ccccc1)CCN1CCN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCN(CC1)CCn1ncc(c1)CNCc1ccccc1
• InChI: InChI=1S/C20H29N5O/c1-18(26)24-9-5-8-23(10-12-24)11-13-25-17-20(16-22-25)15-21-14-19-6-3-2-4-7-19/h2-4,6-7,16-17,21H,5,8-15H2,1H3
• InChIKey: SHONIYNVOZJIOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-{4-[(benzylamino)methyl]-1H-pyrazol-1-yl}ethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2-{4-[(benzylamino)methyl]pyrazol-1-yl}ethyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: ({1-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)benzylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1679792
• LogD (pH = 7.4): -0.8081013
• Log P: 0.836546
• Molar Refractivity: 116.0278 cm^3
• Polarizability: 40.436913 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.01
• LOG S: -3.09
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7