1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-[2-(pyridin-2-yl)ethyl]piperazine

• ChemBase ID: 866233
• Molecular Formular: C19H28N6
• Molecular Mass: 340.46582
• Monoisotopic Mass: 340.23754493
• SMILES: n1n2c(cc1CN1CCN(CCc3ncccc3)CC1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C19H28N6/c1-2-7-21-17(4-1)5-9-23-10-12-24(13-11-23)16-18-14-19-15-20-6-3-8-25(19)22-18/h1-2,4,7,14,20H,3,5-6,8-13,15-16H2
• InChIKey: UZFWURKWYFSDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.5396667
• LogD (pH = 7.4): -1.2227573
• Log P: 0.46316418
• Molar Refractivity: 111.6868 cm^3
• Polarizability: 39.05417 Å^3
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.14
• LOG S: 0.47
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 5