N-[(2-methoxyphenyl)methyl]-5-methyl-N-(prop-2-en-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 676526
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nn2c(c1)CN(CCC2)C)Cc1ccccc1OC
• InChI: InChI=1S/C20H26N4O2/c1-4-10-23(14-16-8-5-6-9-19(16)26-3)20(25)18-13-17-15-22(2)11-7-12-24(17)21-18/h4-6,8-9,13H,1,7,10-12,14-15H2,2-3H3
• InChIKey: GXWRHUPINKKIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-5-methyl-N-(prop-2-en-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-5-methyl-N-(prop-2-en-1-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-allyl-N-(2-methoxybenzyl)-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6040655
• LogD (pH = 7.4): 1.9814513
• Log P: 2.132833
• Molar Refractivity: 115.0163 cm^3
• Polarizability: 39.133232 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -3.43
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6