N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase ID: 436370
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n1c(noc1CCC(=O)NCc1nn2c(c1)CNCCC2)c1cnccc1
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCCC2)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H21N7O2/c26-16(21-11-14-9-15-12-20-7-2-8-25(15)23-14)4-5-17-22-18(24-27-17)13-3-1-6-19-10-13/h1,3,6,9-10,20H,2,4-5,7-8,11-12H2,(H,21,26)
• InChIKey: FCYPQHPWUVVUMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC Traditional name: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide
• Synonyms: 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.75025
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0537453
• LogD (pH = 7.4): -1.3692448
• Log P: -0.1110169
• Molar Refractivity: 120.9969 cm^3
• Polarizability: 37.905827 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.48
• LOG S: -2.78
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 6