1-(cyclopropylmethyl)-2-(propan-2-yl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepane

• ChemBase ID: 849820
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: C1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)(CC1)Cn1nccc1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)C1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C20H32N4O/c1-16(2)18-14-23(11-4-10-22(18)13-17-5-6-17)19(25)20(7-8-20)15-24-12-3-9-21-24/h3,9,12,16-18H,4-8,10-11,13-15H2,1-2H3
• InChIKey: WOLBRBIOWWOZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-2-(propan-2-yl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-2-isopropyl-4-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepane
• Synonyms: 1-(cyclopropylmethyl)-2-isopropyl-4-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.98720574
• LogD (pH = 7.4): 0.33966833
• Log P: 2.383513
• Molar Refractivity: 110.9062 cm^3
• Polarizability: 38.99071 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -3.88
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6