5-(propan-2-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 694921
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCCc1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C20H30N6O/c1-14(2)25-10-5-11-26-15(13-25)12-19(24-26)20(27)21-9-8-18-16-6-3-4-7-17(16)22-23-18/h12,14H,3-11,13H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: QLYMARWIMJDJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-isopropyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.054676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3134216
• LogD (pH = 7.4): 1.3412126
• Log P: 1.7192763
• Molar Refractivity: 119.1498 cm^3
• Polarizability: 40.154526 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -2.98
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5