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

• ChemBase ID: 314945
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(C(=O)N2C(CCC2)CCCC)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: CCCCC1CCCN1C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H25N5O/c1-2-3-7-16-8-6-11-25(16)20(26)18-12-15(22-23-18)13-24-14-21-17-9-4-5-10-19(17)24/h4-5,9-10,12,14,16H,2-3,6-8,11,13H2,1H3,(H,22,23)
• InChIKey: ZZAYAGFTOFPLBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.484826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0645952
• LogD (pH = 7.4): 3.3405364
• Log P: 3.3497133
• Molar Refractivity: 102.2283 cm^3
• Polarizability: 39.65338 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -3.37
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6