N-cyclopropyl-4-({3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}sulfonyl)benzamide

• ChemBase ID: 647741
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: S(=O)(=O)(N1CCn2c(nnc2C)CC1)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CCn2c(CC1)nnc2C)NC1CC1
• InChI: InChI=1S/C17H21N5O3S/c1-12-19-20-16-8-9-21(10-11-22(12)16)26(24,25)15-6-2-13(3-7-15)17(23)18-14-4-5-14/h2-3,6-7,14H,4-5,8-11H2,1H3,(H,18,23)
• InChIKey: AWDVIEGIAWAVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-({3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}sulfonyl)benzamide
• IUPAC Traditional name: N-cyclopropyl-4-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylsulfonyl}benzamide
• Synonyms: N-cyclopropyl-4-[(3-methyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088332
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.30321816
• LogD (pH = 7.4): -0.3025525
• Log P: -0.3025439
• Molar Refractivity: 98.374 cm^3
• Polarizability: 37.24013 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -3.49
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 3