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

• ChemBase ID: 532273
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC2OCCOC2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CC1COCCO1
• InChI: InChI=1S/C15H21N5O2/c1-2-16-9-12-8-14(18-20(12)4-1)15-17-3-5-19(15)10-13-11-21-6-7-22-13/h3,5,8,13,16H,1-2,4,6-7,9-11H2
• InChIKey: FMJNFYTYUZVAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-dioxan-2-ylmethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-(1,4-dioxan-2-ylmethyl)-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• Synonyms: 2-[1-(1,4-dioxan-2-ylmethyl)-1H-imidazol-2-yl]-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): -3.0056274
• LogD (pH = 7.4): -1.371277
• Log P: 0.07800835
• Molar Refractivity: 103.3526 cm^3
• Polarizability: 32.10386 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.51
• LOG S: -0.42
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 3