3-cyclopropyl-4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-pyrazole

• ChemBase ID: 736867
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(n[nH]c1)C1CC1)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1c[nH]nc1C1CC1)N1CCCC1
• InChI: InChI=1S/C19H24N6O2/c26-18(15-11-20-21-17(15)13-4-5-13)24-8-3-9-25-14(12-24)10-16(22-25)19(27)23-6-1-2-7-23/h10-11,13H,1-9,12H2,(H,20,21)
• InChIKey: NLRBUJYDKJWMIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.165162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5368865
• LogD (pH = 7.4): 0.5369225
• Log P: 0.5369979
• Molar Refractivity: 112.9386 cm^3
• Polarizability: 37.272636 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -3.34
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 3