2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine

• ChemBase ID: 771994
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1nn2c(c1)CN(CCC2)C(C)C
• InChI: InChI=1S/C20H29N5O/c1-4-18-19-7-5-8-22(19)11-12-24(18)20(26)17-13-16-14-23(15(2)3)9-6-10-25(16)21-17/h5,7-8,13,15,18H,4,6,9-12,14H2,1-3H3
• InChIKey: YLPCHAJOBHWOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• IUPAC Traditional name: 2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• Synonyms: 2-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29310492
• LogD (pH = 7.4): 1.9464167
• Log P: 2.3237712
• Molar Refractivity: 115.0646 cm^3
• Polarizability: 39.359917 Å^3
• Polar Surface Area: 46.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -3.96
• Polar Surface Area: 46.3 Å^2
• Rotatable Bonds: 3