2-hydroxy-3,5-bis(propan-2-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide

• ChemBase ID: 330169
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(c(c(cc(c1)C(C)C)C(C)C)O)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: CC(c1cc(C(C)C)c(c(c1)C(=O)NCc1nn2c(c1)CNCCC2)O)C
• InChI: InChI=1S/C21H30N4O2/c1-13(2)15-8-18(14(3)4)20(26)19(9-15)21(27)23-11-16-10-17-12-22-6-5-7-25(17)24-16/h8-10,13-14,22,26H,5-7,11-12H2,1-4H3,(H,23,27)
• InChIKey: OBFSQIKFNGHGIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3,5-bis(propan-2-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• IUPAC Traditional name: 2-hydroxy-3,5-diisopropyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• Synonyms: 2-hydroxy-3,5-diisopropyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.138531
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.607224
• LogD (pH = 7.4): 2.2307997
• Log P: 3.0319023
• Molar Refractivity: 119.4113 cm^3
• Polarizability: 40.979336 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.45
• LOG S: -4.27
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5