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

• ChemBase ID: 757450
• Molecular Formular: C21H29N5O2S
• Molecular Mass: 415.55226
• Monoisotopic Mass: 415.20419619
• SMILES: c1(n2c(nn1)CCN(C(=O)c1c(SC)cccc1)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)C(=O)c1ccccc1SC)C(C)C
• InChI: InChI=1S/C21H29N5O2S/c1-5-18(27)22-19(14(2)3)20-24-23-17-10-11-25(12-13-26(17)20)21(28)15-8-6-7-9-16(15)29-4/h6-9,14,19H,5,10-13H2,1-4H3,(H,22,27)
• InChIKey: JGIPWWYMVZSOAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.613933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0818624
• LogD (pH = 7.4): 2.0819108
• Log P: 2.081914
• Molar Refractivity: 117.787 cm^3
• Polarizability: 44.323723 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: 5
• H Donor: 1
• Log P: 0.58
• LOG S: -4.96
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3