3-(2-hydroxyphenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 668128
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H20N6O2/c25-17-5-2-1-4-14(17)15-9-16(22-21-15)18(26)20-10-12-8-13-11-19-6-3-7-24(13)23-12/h1-2,4-5,8-9,19,25H,3,6-7,10-11H2,(H,20,26)(H,21,22)
• InChIKey: VCJWWEWXYXZUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-hydroxyphenyl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.969917
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.2756357
• LogD (pH = 7.4): -0.65700203
• Log P: 0.0049325214
• Molar Refractivity: 109.3588 cm^3
• Polarizability: 37.85509 Å^3
• Polar Surface Area: 107.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.13
• LOG S: -1.53
• Polar Surface Area: 107.86 Å^2
• Rotatable Bonds: 4