2-[1-(3-ethyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-6-methyl-1H-1,3-benzodiazole

• ChemBase ID: 770275
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2c(n[nH]c2)CC)CCC1
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C18H21N5O/c1-3-13-12(10-19-22-13)18(24)23-8-4-5-16(23)17-20-14-7-6-11(2)9-15(14)21-17/h6-7,9-10,16H,3-5,8H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: GXOPGGIRUGINML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-ethyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-6-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(3-ethyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-5-methyl-3H-1,3-benzodiazole
• Synonyms: 2-{1-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.22996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.460021
• LogD (pH = 7.4): 2.6198266
• Log P: 2.6224012
• Molar Refractivity: 93.0132 cm^3
• Polarizability: 35.88396 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.71
• LOG S: -3.02
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3