1-{1-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 829291
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCC(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H25N5O2/c1-13-14(2)22-24(15(13)3)12-19(26)23-10-8-16(9-11-23)25-18-7-5-4-6-17(18)21-20(25)27/h4-7,16H,8-12H2,1-3H3,(H,21,27)
• InChIKey: BPXDWFHBOZVHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{1-[2-(trimethylpyrazol-1-yl)acetyl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{1-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.898571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3886496
• LogD (pH = 7.4): 1.3908674
• Log P: 1.390897
• Molar Refractivity: 116.0177 cm^3
• Polarizability: 38.8358 Å^3
• Polar Surface Area: 70.47 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.87
• Polar Surface Area: 75.92 Å^2