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

• ChemBase ID: 361324
• Molecular Formular: C21H30ClN5O2
• Molecular Mass: 419.9482
• Monoisotopic Mass: 419.20880291
• SMILES: c1(n2c(nn1)CCN(Cc1c(Cl)cccc1)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccccc1Cl)CC(C)C
• InChI: InChI=1S/C21H30ClN5O2/c1-15(2)12-18(23-20(28)14-29-3)21-25-24-19-8-9-26(10-11-27(19)21)13-16-6-4-5-7-17(16)22/h4-7,15,18H,8-14H2,1-3H3,(H,23,28)
• InChIKey: OPVHDHOLWNXRPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(2-chlorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-methoxyacetamide
• IUPAC Traditional name: N-(1-{7-[(2-chlorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-2-methoxyacetamide
• Synonyms: N-{1-[7-(2-chlorobenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.16274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15471828
• LogD (pH = 7.4): 1.5913376
• Log P: 2.1931033
• Molar Refractivity: 116.0083 cm^3
• Polarizability: 44.22059 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.77
• LOG S: -3.1
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6