N-{1-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase ID: 376173
• Molecular Formular: C22H28N4O5
• Molecular Mass: 428.48152
• Monoisotopic Mass: 428.20597002
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(c(c(cc2)OC)OC)OC)CC1)NC(=O)C1CC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C22H28N4O5/c1-29-17-7-6-16(19(30-2)20(17)31-3)22(28)25-12-9-15(10-13-25)26-18(8-11-23-26)24-21(27)14-4-5-14/h6-8,11,14-15H,4-5,9-10,12-13H2,1-3H3,(H,24,27)
• InChIKey: XIMZJFNCYZDEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• Synonyms: N-{1-[1-(2,3,4-trimethoxybenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441411
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1426903
• LogD (pH = 7.4): 1.1427633
• Log P: 1.1427646
• Molar Refractivity: 126.2593 cm^3
• Polarizability: 43.506477 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.02
• LOG S: -5.55
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 4