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

• ChemBase ID: 611312
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H23N5O2/c1-26-12-14-5-4-8-23(10-14)19(25)17-9-15(21-22-17)11-24-13-20-16-6-2-3-7-18(16)24/h2-3,6-7,9,13-14H,4-5,8,10-12H2,1H3,(H,21,22)
• InChIKey: UUEGABJVHGIWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.501682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2939084
• LogD (pH = 7.4): 1.5699793
• Log P: 1.5790247
• Molar Refractivity: 99.7372 cm^3
• Polarizability: 38.50087 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.85
• LOG S: -4.21
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4