5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3-(5-methylthiophen-2-yl)-1H-pyrazole

• ChemBase ID: 366354
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H17N5OS/c1-11-3-4-15(23-11)13-7-14(19-18-13)16(22)20-5-2-6-21-10-17-8-12(21)9-20/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,18,19)
• InChIKey: YTCRMPBVPQVIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3-(5-methylthiophen-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-(5-methylthiophen-2-yl)-2H-pyrazole
• Synonyms: 8-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.960121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1143751
• LogD (pH = 7.4): 1.5456178
• Log P: 1.589623
• Molar Refractivity: 90.4431 cm^3
• Polarizability: 34.402306 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.08
• LOG S: -2.97
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2