N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 562468
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c12n(nnn1)CCCCC2C(=O)NCC1(c2cc(cc(c2)C)C)CCCC1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCC1(CCCC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H29N5O/c1-15-11-16(2)13-17(12-15)21(8-4-5-9-21)14-22-20(27)18-7-3-6-10-26-19(18)23-24-25-26/h11-13,18H,3-10,14H2,1-2H3,(H,22,27)
• InChIKey: LQXWPNKNZRTPDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.535475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9516912
• LogD (pH = 7.4): 3.9516912
• Log P: 3.9516912
• Molar Refractivity: 118.8027 cm^3
• Polarizability: 40.282867 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -4.39
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4