1-methyl-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 488623
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2c[nH]nc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(n1C)cccc2)c1c[nH]nc1
• InChI: InChI=1S/C16H17N5O/c1-20-13-6-3-2-5-12(13)19-15(20)14-7-4-8-21(14)16(22)11-9-17-18-10-11/h2-3,5-6,9-10,14H,4,7-8H2,1H3,(H,17,18)
• InChIKey: OUAHBFBJLPRGQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1,3-benzodiazole
• Synonyms: 1-methyl-2-[1-(1H-pyrazol-4-ylcarbonyl)pyrrolidin-2-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.951775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4208938
• LogD (pH = 7.4): 1.498431
• Log P: 1.5007498
• Molar Refractivity: 83.6503 cm^3
• Polarizability: 32.278755 Å^3
• Polar Surface Area: 66.81 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: 0.73
• LOG S: -1.98
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2