5-methyl-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 862717
• Molecular Formular: C18H21N7OS
• Molecular Mass: 383.47064
• Monoisotopic Mass: 383.15282933
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCc1nc(sc1)c1nccnc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C18H21N7OS/c1-24-7-2-8-25-14(11-24)9-15(23-25)17(26)21-4-3-13-12-27-18(22-13)16-10-19-5-6-20-16/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,21,26)
• InChIKey: MVGBUNMXSPQZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-{2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-methyl-N-[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060169
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2417264
• LogD (pH = 7.4): 0.1364156
• Log P: 0.2881315
• Molar Refractivity: 124.2951 cm^3
• Polarizability: 39.486855 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.28
• LOG S: -3.07
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5