1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 470224
• Molecular Formular: C15H18N8OS
• Molecular Mass: 358.42142
• Monoisotopic Mass: 358.13242824
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C15H18N8OS/c24-15(13-9-16-18-14(13)23-11-17-19-20-23)22-5-2-4-21(6-7-22)10-12-3-1-8-25-12/h1,3,8-9,11H,2,4-7,10H2,(H,16,18)
• InChIKey: MOOPOXSIEBKRGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.99126
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5937443
• LogD (pH = 7.4): 0.15171629
• Log P: 0.7517379
• Molar Refractivity: 98.2836 cm^3
• Polarizability: 34.838284 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.72
• LOG S: -2.51
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4