N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 831094
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCC1OCCc2c1cccc2)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)24-9-5-10-25-17(14-24)12-19(23-25)21(26)22-13-20-18-7-4-3-6-16(18)8-11-27-20/h3-4,6-7,12,15,20H,5,8-11,13-14H2,1-2H3,(H,22,26)
• InChIKey: ZXKMMZQXLULBDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025066
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12986259
• LogD (pH = 7.4): 1.7836121
• Log P: 2.1616414
• Molar Refractivity: 117.6844 cm^3
• Polarizability: 40.423862 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.52
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4