N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 329344
• Molecular Formular: C24H26N6O
• Molecular Mass: 414.50284
• Monoisotopic Mass: 414.21680948
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)c1ccccc1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C24H26N6O/c1-15-12-18(14-25-24(31)19-10-6-7-11-30-23(19)27-28-29-30)22-20(13-15)16(2)21(26-22)17-8-4-3-5-9-17/h3-5,8-9,12-13,19,26H,6-7,10-11,14H2,1-2H3,(H,25,31)
• InChIKey: JYMHGPRLPVTGTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.33896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1606336
• LogD (pH = 7.4): 4.1606336
• Log P: 4.1606336
• Molar Refractivity: 133.8784 cm^3
• Polarizability: 47.964817 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.04
• LOG S: -4.82
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4