3-cyclopropyl-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 850265
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCC1Oc2c(c3nc(cc(n3)C)C)cccc2C1
• Canonical SMILES: Cc1cc(C)nc(n1)c1cccc2c1OC(C2)CNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C22H23N5O2/c1-12-8-13(2)25-21(24-12)17-5-3-4-15-9-16(29-20(15)17)11-23-22(28)19-10-18(26-27-19)14-6-7-14/h3-5,8,10,14,16H,6-7,9,11H2,1-2H3,(H,23,28)(H,26,27)
• InChIKey: TXVSWZLETVZAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.714618
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.601822
• LogD (pH = 7.4): 2.6006598
• Log P: 2.6027112
• Molar Refractivity: 120.3791 cm^3
• Polarizability: 41.774685 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.7
• LOG S: -6.31
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5