1-({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 501729
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C21H20N6O/c28-21(27-11-5-9-20(27)17-7-3-4-10-22-17)18-12-15(24-25-18)13-26-14-23-16-6-1-2-8-19(16)26/h1-4,6-8,10,12,14,20H,5,9,11,13H2,(H,24,25)
• InChIKey: ICUSAARQNZCNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-({5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)-1,3-benzodiazole
• Synonyms: 1-[(3-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-1H-pyrazol-5-yl)methyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.453033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0223243
• LogD (pH = 7.4): 2.3120854
• Log P: 2.3217075
• Molar Refractivity: 105.7623 cm^3
• Polarizability: 40.97749 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -5.3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4