N-(2,5-dimethoxyphenyl)-3-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}propanamide

• ChemBase ID: 711177
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c12n(nc(c1)C)CCCN(C2)CCC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CCN1CCCn2c(C1)cc(n2)C)OC
• InChI: InChI=1S/C19H26N4O3/c1-14-11-15-13-22(8-4-9-23(15)21-14)10-7-19(24)20-17-12-16(25-2)5-6-18(17)26-3/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,20,24)
• InChIKey: NTPIDBOXBNTESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethoxyphenyl)-3-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}propanamide
• IUPAC Traditional name: N-(2,5-dimethoxyphenyl)-3-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}propanamide
• Synonyms: N-(2,5-dimethoxyphenyl)-3-(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.200674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3807219
• LogD (pH = 7.4): 0.38704482
• Log P: 1.1162641
• Molar Refractivity: 112.8572 cm^3
• Polarizability: 38.339905 Å^3
• Polar Surface Area: 68.62 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: 1.17
• LOG S: -2.81
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6