1-[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 699109
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(C(=O)N2CCC(n3c(=O)[nH]c4c3cccc4)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H25N5O2/c1-3-10-24-13-16(14(2)22-24)19(26)23-11-8-15(9-12-23)25-18-7-5-4-6-17(18)21-20(25)27/h4-7,13,15H,3,8-12H2,1-2H3,(H,21,27)
• InChIKey: FIAYOGUWCIENEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-[1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-4-yl]-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.898571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7367103
• LogD (pH = 7.4): 1.7368412
• Log P: 1.7368442
• Molar Refractivity: 116.271 cm^3
• Polarizability: 38.703945 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -3.13
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 4