1-(cyclopropylmethyl)-2-(propan-2-yl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4-diazepane

• ChemBase ID: 426874
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c2n(nc1)cccc2
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cnn2c1cccc2)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)19-14-23(10-5-9-22(19)13-16-7-8-16)20(25)17-12-21-24-11-4-3-6-18(17)24/h3-4,6,11-12,15-16,19H,5,7-10,13-14H2,1-2H3
• InChIKey: CNEYLKUYXJXKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-2-(propan-2-yl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-2-isopropyl-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4-diazepane
• Synonyms: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}pyrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.584218
• LogD (pH = 7.4): 0.7245263
• Log P: 2.7929022
• Molar Refractivity: 111.1216 cm^3
• Polarizability: 38.96187 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.45
• LOG S: -3.77
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4