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

• ChemBase ID: 437372
• Molecular Formular: C21H30ClN5O3
• Molecular Mass: 435.9476
• Monoisotopic Mass: 435.20371753
• SMILES: n12c(nnc1CCN(Cc1c(cc(c(c1)OC)OC)Cl)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1cc(OC)c(cc1Cl)OC)C
• InChI: InChI=1S/C21H30ClN5O3/c1-5-14(2)21(28)23-12-20-25-24-19-6-7-26(8-9-27(19)20)13-15-10-17(29-3)18(30-4)11-16(15)22/h10-11,14H,5-9,12-13H2,1-4H3,(H,23,28)
• InChIKey: PEDQRNGPPQAVHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.846409
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3019742
• LogD (pH = 7.4): 1.4142624
• Log P: 1.9170988
• Molar Refractivity: 118.1162 cm^3
• Polarizability: 44.906204 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.21
• LOG S: -3.1
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5