4-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 685423
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2c(n[nH]c2)C(=O)O)CC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H21N5O2/c1-11-3-2-4-14-15(11)21-17(20-14)12-5-7-23(8-6-12)10-13-9-19-22-16(13)18(24)25/h2-4,9,12H,5-8,10H2,1H3,(H,19,22)(H,20,21)(H,24,25)
• InChIKey: OCZJDLHGPHBDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.798872
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8598819
• LogD (pH = 7.4): -0.29254672
• Log P: -0.30349195
• Molar Refractivity: 95.3609 cm^3
• Polarizability: 36.910954 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.58
• LOG S: -3.02
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4