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

• ChemBase ID: 561328
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H25N5O/c1-22(12-8-15-5-2-3-10-20-15)18(24)7-6-16-13-17-14-19-9-4-11-23(17)21-16/h2-3,5,10,13,19H,4,6-9,11-12,14H2,1H3
• InChIKey: LXTLFDYRFVRXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.749991
• LogD (pH = 7.4): -1.085176
• Log P: 0.18981837
• Molar Refractivity: 104.7166 cm^3
• Polarizability: 36.16663 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.34
• LOG S: -1.31
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6