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

• ChemBase ID: 493726
• Molecular Formular: C26H33N5O4
• Molecular Mass: 479.57132
• Monoisotopic Mass: 479.25325456
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(Cc1c(c(c(cc1)OC)OC)OC)CC2
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H33N5O4/c1-18-5-7-19(8-6-18)26(32)27-13-11-22-28-29-23-12-14-30(15-16-31(22)23)17-20-9-10-21(33-2)25(35-4)24(20)34-3/h5-10H,11-17H2,1-4H3,(H,27,32)
• InChIKey: KIVOGMCUCYJSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237908
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.34147537
• LogD (pH = 7.4): 1.8478805
• Log P: 2.0719006
• Molar Refractivity: 136.3833 cm^3
• Polarizability: 51.14417 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.83
• LOG S: -4.97
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 6