2-[5-(3-cyclopropyl-1H-pyrazole-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 408475
• Molecular Formular: C21H21N7O
• Molecular Mass: 387.43774
• Monoisotopic Mass: 387.18075833
• SMILES: c1(c2nn3c(c2)CN(C(=O)c2c(n[nH]c2)C2CC2)CC3)nc2c(n1C)cccc2
• Canonical SMILES: O=C(c1c[nH]nc1C1CC1)N1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H21N7O/c1-26-18-5-3-2-4-16(18)23-20(26)17-10-14-12-27(8-9-28(14)25-17)21(29)15-11-22-24-19(15)13-6-7-13/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,24)
• InChIKey: KPEQTMWKAJVHIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-cyclopropyl-1H-pyrazole-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[5-(3-cyclopropyl-1H-pyrazole-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-methyl-1,3-benzodiazole
• Synonyms: 5-[(3-cyclopropyl-1H-pyrazol-4-yl)carbonyl]-2-(1-methyl-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.15677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2976878
• LogD (pH = 7.4): 2.3077464
• Log P: 2.307953
• Molar Refractivity: 130.5692 cm^3
• Polarizability: 42.23924 Å^3
• Polar Surface Area: 84.63 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: 2.51
• LOG S: -4.17
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 3