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

• ChemBase ID: 460468
• Molecular Formular: C22H29N5O2S
• Molecular Mass: 427.56296
• Monoisotopic Mass: 427.20419619
• SMILES: c1(n2c(nn1)CCN(Cc1sc3c(c1)cccc3)CC2)C(NC(=O)COC)C(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2)C(C)C
• InChI: InChI=1S/C22H29N5O2S/c1-15(2)21(23-20(28)14-29-3)22-25-24-19-8-9-26(10-11-27(19)22)13-17-12-16-6-4-5-7-18(16)30-17/h4-7,12,15,21H,8-11,13-14H2,1-3H3,(H,23,28)
• InChIKey: VZVTYQAJTOVHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(1-benzothiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}-2-methoxyacetamide
• IUPAC Traditional name: N-{1-[7-(1-benzothiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}-2-methoxyacetamide
• Synonyms: N-{1-[7-(1-benzothien-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.545865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.62507266
• LogD (pH = 7.4): 1.1300926
• Log P: 2.230908
• Molar Refractivity: 119.6497 cm^3
• Polarizability: 46.65542 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.79
• LOG S: -3.5
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5