2-(3-methyl-4-{[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 818646
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(Cc2c(nn(c2)CCO)C)CCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCC1c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C19H25N5O/c1-13-5-3-6-16-18(13)21-19(20-16)17-7-4-8-23(17)11-15-12-24(9-10-25)22-14(15)2/h3,5-6,12,17,25H,4,7-11H2,1-2H3,(H,20,21)
• InChIKey: STPDNEVLSZVWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-4-{[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-methyl-4-{[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyrazol-1-yl)ethanol
• Synonyms: 2-(3-methyl-4-{[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.914017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40198514
• LogD (pH = 7.4): 1.8231678
• Log P: 1.9988437
• Molar Refractivity: 109.5655 cm^3
• Polarizability: 38.800365 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -1.85
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5