5-ethyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 666905
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(cc(oc1CC)C(=O)NCc1nn2c(c1)CNCCC2)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H29N5O2/c1-2-18-15(14-24-7-3-4-8-24)10-19(27-18)20(26)22-12-16-11-17-13-21-6-5-9-25(17)23-16/h10-11,21H,2-9,12-14H2,1H3,(H,22,26)
• InChIKey: KYFNXSUVURCONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.059617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.69057
• LogD (pH = 7.4): -1.2890071
• Log P: 0.7776766
• Molar Refractivity: 117.1971 cm^3
• Polarizability: 39.971844 Å^3
• Polar Surface Area: 75.33 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -2.46
• Polar Surface Area: 75.33 Å^2