4-(3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole

• ChemBase ID: 435611
• Molecular Formular: C16H21N7
• Molecular Mass: 311.38484
• Monoisotopic Mass: 311.18584371
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1Cc2n(cnc2)CCC1)C
• Canonical SMILES: Cc1cc(c(n1n1cnnc1)C)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H21N7/c1-13-6-15(14(2)23(13)22-11-18-19-12-22)8-20-4-3-5-21-10-17-7-16(21)9-20/h6-7,10-12H,3-5,8-9H2,1-2H3
• InChIKey: KLLVYLUEPPBLNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2,5-dimethylpyrrol-1-yl)-1,2,4-triazole
• Synonyms: 8-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2420774
• LogD (pH = 7.4): -1.33166
• Log P: -0.97131914
• Molar Refractivity: 95.3473 cm^3
• Polarizability: 33.404896 Å^3
• Polar Surface Area: 56.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.73
• LOG S: -1.09
• Polar Surface Area: 56.7 Å^2
• Rotatable Bonds: 3