N-{2-[7-(2-chloro-6-fluorobenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylpropanamide

• ChemBase ID: 339618
• Molecular Formular: C19H23ClFN5O2
• Molecular Mass: 407.8696232
• Monoisotopic Mass: 407.1524309
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(C(=O)c1c(F)cccc1Cl)CC2
• Canonical SMILES: CC(C(=O)NCCc1nnc2n1CCN(CC2)C(=O)c1c(F)cccc1Cl)C
• InChI: InChI=1S/C19H23ClFN5O2/c1-12(2)18(27)22-8-6-15-23-24-16-7-9-25(10-11-26(15)16)19(28)17-13(20)4-3-5-14(17)21/h3-5,12H,6-11H2,1-2H3,(H,22,27)
• InChIKey: JWTNWRGFBPCPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[7-(2-chloro-6-fluorobenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylpropanamide
• IUPAC Traditional name: N-{2-[7-(2-chloro-6-fluorobenzoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylpropanamide
• Synonyms: N-{2-[7-(2-chloro-6-fluorobenzoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.984068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5241004
• LogD (pH = 7.4): 1.524182
• Log P: 1.5241829
• Molar Refractivity: 105.8337 cm^3
• Polarizability: 39.263523 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.35
• LOG S: -5.01
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4