3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 636240
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(C(=O)N(CC2Oc3c(OC2)cccc3)C(C)C)cc(n[nH]1)C1CC1
• Canonical SMILES: CC(N(C(=O)c1[nH]nc(c1)C1CC1)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C19H23N3O3/c1-12(2)22(19(23)16-9-15(20-21-16)13-7-8-13)10-14-11-24-17-5-3-4-6-18(17)25-14/h3-6,9,12-14H,7-8,10-11H2,1-2H3,(H,20,21)
• InChIKey: WBQOGEMYZHQJAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-isopropyl-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-isopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.681696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5544765
• LogD (pH = 7.4): 2.5523832
• Log P: 2.554593
• Molar Refractivity: 94.3694 cm^3
• Polarizability: 35.97737 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -4.29
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5