N-[2-methyl-1-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide

• ChemBase ID: 560881
• Molecular Formular: C19H29N5O2S2
• Molecular Mass: 423.59586
• Monoisotopic Mass: 423.17626719
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(SC)cc1)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CSc1ccc(cc1)CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C19H29N5O2S2/c1-14(2)18(22-28(4,25)26)19-21-20-17-9-10-23(11-12-24(17)19)13-15-5-7-16(27-3)8-6-15/h5-8,14,18,22H,9-13H2,1-4H3
• InChIKey: PZESXPQZCLTDAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-1-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide
• IUPAC Traditional name: N-[2-methyl-1-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]methanesulfonamide
• Synonyms: N-(2-methyl-1-{7-[4-(methylthio)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8960085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8937153
• LogD (pH = 7.4): 0.8622015
• Log P: 1.4362702
• Molar Refractivity: 116.432 cm^3
• Polarizability: 45.112114 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.06
• LOG S: -3.12
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4