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

• ChemBase ID: 483377
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: c1(n2c(nn1)CCN(Cc1c3c(ccc1)cccc3)CC2)C(NC(=O)C(C)C)C
• Canonical SMILES: O=C(C(C)C)NC(c1nnc2n1CCN(CC2)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C23H29N5O/c1-16(2)23(29)24-17(3)22-26-25-21-11-12-27(13-14-28(21)22)15-19-9-6-8-18-7-4-5-10-20(18)19/h4-10,16-17H,11-15H2,1-3H3,(H,24,29)
• InChIKey: XVJZBHQPZDKNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.196387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3453423
• LogD (pH = 7.4): 2.0999913
• Log P: 2.742069
• Molar Refractivity: 116.7281 cm^3
• Polarizability: 45.47961 Å^3
• Polar Surface Area: 63.05 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: 1.72
• LOG S: -4.11
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4