N-(2-methylphenyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine-1-carboxamide

• ChemBase ID: 589150
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1n2c(cc1CN1CCN(C(=O)Nc3c(C)cccc3)CC1)CNCCC2
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nn2c(c1)CNCCC2)Nc1ccccc1C
• InChI: InChI=1S/C20H28N6O/c1-16-5-2-3-6-19(16)22-20(27)25-11-9-24(10-12-25)15-17-13-18-14-21-7-4-8-26(18)23-17/h2-3,5-6,13,21H,4,7-12,14-15H2,1H3,(H,22,27)
• InChIKey: SREPTNAFYVBABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine-1-carboxamide
• IUPAC Traditional name: N-(2-methylphenyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine-1-carboxamide
• Synonyms: N-(2-methylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.592848
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8012983
• LogD (pH = 7.4): 0.025330009
• Log P: 1.2858936
• Molar Refractivity: 119.4981 cm^3
• Polarizability: 40.75198 Å^3
• Polar Surface Area: 65.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -3.44
• Polar Surface Area: 65.43 Å^2
• Rotatable Bonds: 3