5-methyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 571610
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCCc1nc2c(o1)cc(cc2)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCCc1nc2c(o1)cc(cc2)C
• InChI: InChI=1S/C20H25N5O2/c1-14-6-7-16-18(11-14)27-19(22-16)5-3-8-21-20(26)17-12-15-13-24(2)9-4-10-25(15)23-17/h6-7,11-12H,3-5,8-10,13H2,1-2H3,(H,21,26)
• InChIKey: XAUYZIYOBAAGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-methyl-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2645963
• LogD (pH = 7.4): 1.6427423
• Log P: 1.7944597
• Molar Refractivity: 114.9814 cm^3
• Polarizability: 40.276955 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -3.05
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5