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

• ChemBase ID: 550294
• Molecular Formular: C14H19N5O3S2
• Molecular Mass: 369.46236
• Monoisotopic Mass: 369.09293149
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C14H19N5O3S2/c1-15-14(20)13-6-12(9-23-13)24(21,22)17-7-10-5-11-8-16-3-2-4-19(11)18-10/h5-6,9,16-17H,2-4,7-8H2,1H3,(H,15,20)
• InChIKey: PTJKCEVCJMQJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.345487
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4894333
• LogD (pH = 7.4): -1.8621762
• Log P: -0.9235371
• Molar Refractivity: 102.9933 cm^3
• Polarizability: 35.42764 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.89
• LOG S: -2.44
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 4