1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 674945
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCc2c([nH]nc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)CCc1c(C)[nH]nc1C
• InChI: InChI=1S/C20H25N5O/c1-13-16(14(2)24-23-13)9-10-19(26)25-11-5-6-15(12-25)20-21-17-7-3-4-8-18(17)22-20/h3-4,7-8,15H,5-6,9-12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: XPTJGEHAPYPQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• Synonyms: 2-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9640139
• LogD (pH = 7.4): 2.16273
• Log P: 2.1660204
• Molar Refractivity: 102.0042 cm^3
• Polarizability: 39.78308 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.81
• LOG S: -4.16
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4