4-(azepan-1-ylmethyl)-N-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 645088
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1(NC(=O)c2ccc(CN3CCCCCC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCCC1)Nn1cnnc1
• InChI: InChI=1S/C16H21N5O/c22-16(19-21-12-17-18-13-21)15-7-5-14(6-8-15)11-20-9-3-1-2-4-10-20/h5-8,12-13H,1-4,9-11H2,(H,19,22)
• InChIKey: RQLIHHADLGRGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-ylmethyl)-N-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: 4-(azepan-1-ylmethyl)-N-(1,2,4-triazol-4-yl)benzamide
• Synonyms: 4-(azepan-1-ylmethyl)-N-4H-1,2,4-triazol-4-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.441219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.612313
• LogD (pH = 7.4): -1.2100049
• Log P: 0.72625744
• Molar Refractivity: 89.4618 cm^3
• Polarizability: 32.55969 Å^3
• Polar Surface Area: 63.05 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: 1.43
• LOG S: -2.6
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4