3,5-dimethyl-4-{2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propyl}-1H-pyrazole

• ChemBase ID: 415879
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c1(nn2c(c1)CN(C(Cc1c([nH]nc1C)C)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H30N6O/c1-14(11-18-15(2)21-22-16(18)3)25-9-6-10-26-17(13-25)12-19(23-26)20(27)24-7-4-5-8-24/h12,14H,4-11,13H2,1-3H3,(H,21,22)
• InChIKey: RCSWBTRYDNCVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-{2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propyl}-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-4-{2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propyl}-1H-pyrazole
• Synonyms: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-methylethyl]-2-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.248827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0254142
• LogD (pH = 7.4): 0.71821755
• Log P: 1.3054036
• Molar Refractivity: 119.5338 cm^3
• Polarizability: 40.078022 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.39
• LOG S: -2.24
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4