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

• ChemBase ID: 579349
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CCCCn2c1nnn2)C
• InChI: InChI=1S/C20H26N6O/c1-4-17-13(3)16-10-12(2)9-14(18(16)22-17)11-21-20(27)15-7-5-6-8-26-19(15)23-24-25-26/h9-10,15,22H,4-8,11H2,1-3H3,(H,21,27)
• InChIKey: MQJZSVONIUZGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.40158
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3154907
• LogD (pH = 7.4): 3.3154907
• Log P: 3.3154907
• Molar Refractivity: 118.5384 cm^3
• Polarizability: 40.601364 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: 2.12
• LOG S: -3.68
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4