{5-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]furan-2-yl}methanol

• ChemBase ID: 618858
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)c1oc(cc1)CO)CCC2
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H19N5O3/c26-12-14-6-7-18(28-14)20(27)24-8-3-9-25-13(11-24)10-17(23-25)19-21-15-4-1-2-5-16(15)22-19/h1-2,4-7,10,26H,3,8-9,11-12H2,(H,21,22)
• InChIKey: WDWLPBVZLKVXKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]furan-2-yl}methanol
• IUPAC Traditional name: {5-[2-(1H-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]furan-2-yl}methanol
• Synonyms: (5-{[2-(1H-benzimidazol-2-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]carbonyl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.216127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1282648
• LogD (pH = 7.4): 1.1410297
• Log P: 1.1417841
• Molar Refractivity: 123.9441 cm^3
• Polarizability: 40.120697 Å^3
• Polar Surface Area: 100.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.17
• LOG S: -2.95
• Polar Surface Area: 100.18 Å^2
• Rotatable Bonds: 3