N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 782438
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)Cn1nc(cc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)Cn1ccc(n1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H21N5O3/c1-24-19(11-16(22-24)13-2-3-13)21-20(26)12-25-7-6-15(23-25)14-4-5-17-18(10-14)28-9-8-27-17/h4-7,10-11,13H,2-3,8-9,12H2,1H3,(H,21,26)
• InChIKey: ISITZKKCTOIYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.056101
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.287452
• LogD (pH = 7.4): 2.28791
• Log P: 2.2879167
• Molar Refractivity: 125.1923 cm^3
• Polarizability: 40.15538 Å^3
• Polar Surface Area: 83.2 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: 2.5
• LOG S: -4.1
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 5