4,5-dichloro-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}thiophene-2-sulfonamide

• ChemBase ID: 718342
• Molecular Formular: C12H14Cl2N4O2S2
• Molecular Mass: 381.30116
• Monoisotopic Mass: 379.99352307
• SMILES: c1(S(=O)(=O)NCc2nn3c(c2)CNCCC3)sc(c(c1)Cl)Cl
• Canonical SMILES: Clc1sc(cc1Cl)S(=O)(=O)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C12H14Cl2N4O2S2/c13-10-5-11(21-12(10)14)22(19,20)16-6-8-4-9-7-15-2-1-3-18(9)17-8/h4-5,15-16H,1-3,6-7H2
• InChIKey: QKIAKTHOZSSMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.493584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9623655
• LogD (pH = 7.4): 0.5544209
• Log P: 0.7786039
• Molar Refractivity: 97.1635 cm^3
• Polarizability: 34.666412 Å^3
• Polar Surface Area: 76.02 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: 1.74
• LOG S: -2.46
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3