4-methyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperazine-1-sulfonamide

• ChemBase ID: 431759
• Molecular Formular: C16H30N6O2S
• Molecular Mass: 370.5134
• Monoisotopic Mass: 370.21509523
• SMILES: S(=O)(=O)(N1CCN(CC1)C)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNS(=O)(=O)N1CCN(CC1)C
• InChI: InChI=1S/C16H30N6O2S/c1-3-5-20-6-4-7-22-16(14-20)12-15(18-22)13-17-25(23,24)21-10-8-19(2)9-11-21/h12,17H,3-11,13-14H2,1-2H3
• InChIKey: VLCMHMFXVFOLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperazine-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperazine-1-sulfonamide
• Synonyms: 4-methyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.9590025
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.327941
• LogD (pH = 7.4): -1.8319811
• Log P: -0.7898955
• Molar Refractivity: 111.1648 cm^3
• Polarizability: 39.442623 Å^3
• Polar Surface Area: 73.71 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: -0.76
• LOG S: -1.55
• Polar Surface Area: 73.71 Å^2