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

• ChemBase ID: 340605
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCC1
• InChI: InChI=1S/C21H29N5O2/c1-28-18-7-2-4-16(14-18)15-25-11-9-20-24-23-19(26(20)13-12-25)8-10-22-21(27)17-5-3-6-17/h2,4,7,14,17H,3,5-6,8-13,15H2,1H3,(H,22,27)
• InChIKey: SBLMJIOJTPBZAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.435287
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1948789
• LogD (pH = 7.4): 0.56604713
• Log P: 1.2440122
• Molar Refractivity: 109.7454 cm^3
• Polarizability: 41.593014 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: -0.07
• LOG S: -3.4
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6