2-(4-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase ID: 371397
• Molecular Formular: C20H29FN6O
• Molecular Mass: 388.4822632
• Monoisotopic Mass: 388.2386878
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN6O/c1-15(2)19-14-26(20(28)18-13-27(11-8-22)24-23-18)10-3-9-25(19)12-16-4-6-17(21)7-5-16/h4-7,13,15,19H,3,8-12,14,22H2,1-2H3
• InChIKey: KYUSGQYTTJMTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• Synonyms: 2-(4-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3837395
• LogD (pH = 7.4): -0.8061676
• Log P: 1.9854136
• Molar Refractivity: 118.9269 cm^3
• Polarizability: 40.87073 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -2.42
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 6