N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 394923
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(C(=O)N(CC2OCCC2)CCN(C)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(CC1CCCO1)CCN(C)C
• InChI: InChI=1S/C20H28N4O3/c1-23(2)9-10-24(14-17-8-5-11-27-17)20(25)18-13-21-22-19(18)15-6-4-7-16(12-15)26-3/h4,6-7,12-13,17H,5,8-11,14H2,1-3H3,(H,21,22)
• InChIKey: ILAKFWNRRFRRAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.605506
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9662083
• LogD (pH = 7.4): 0.78894305
• Log P: 1.8880602
• Molar Refractivity: 106.1184 cm^3
• Polarizability: 41.505066 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.49
• LOG S: -2.33
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 8