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

• ChemBase ID: 424388
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc3[nH]ccc3cc1)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H23N5O2/c27-20(16-5-4-15-6-7-22-18(15)12-16)25-10-3-11-26-17(14-25)13-19(23-26)21(28)24-8-1-2-9-24/h4-7,12-13,22H,1-3,8-11,14H2
• InChIKey: HOJJGENGZATGJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.051685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4204086
• LogD (pH = 7.4): 1.4204096
• Log P: 1.4204096
• Molar Refractivity: 118.347 cm^3
• Polarizability: 40.880596 Å^3
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.01
• LOG S: -2.82
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 2