N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 728014
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NC1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)C(=O)c1ccco1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H27N5O3/c26-19(5-4-16-13-17-14-21-8-2-9-25(17)23-16)22-15-6-10-24(11-7-15)20(27)18-3-1-12-28-18/h1,3,12-13,15,21H,2,4-11,14H2,(H,22,26)
• InChIKey: OJWCZPSXUIZVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-[1-(2-furoyl)-4-piperidinyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.042351
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5868576
• LogD (pH = 7.4): -1.9654316
• Log P: -0.69102144
• Molar Refractivity: 115.9707 cm^3
• Polarizability: 39.772396 Å^3
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.77
• LOG S: -2.66
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 5