(3S)-N,N-dimethyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]azepan-3-amine

• ChemBase ID: 836607
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cn1)C
• InChI: InChI=1S/C17H23N5O/c1-21(2)15-5-3-4-10-22(11-15)17(23)14-8-6-13(7-9-14)16-18-12-19-20-16/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,18,19,20)/t15-/m0/s1
• InChIKey: JKRHBCVGSRCTGB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N,N-dimethyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]azepan-3-amine
• IUPAC Traditional name: (3S)-N,N-dimethyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]azepan-3-amine
• Synonyms: (3S)-N,N-dimethyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]azepan-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.575208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1956384
• LogD (pH = 7.4): 0.45771998
• Log P: 1.6365889
• Molar Refractivity: 103.0337 cm^3
• Polarizability: 34.888947 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.45
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3