N-[(1R,2R)-2-hydroxycyclohexyl]-5-(phenoxymethyl)-N-propyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 783421
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(C(=O)N([C@H]2[C@H](O)CCCC2)CCC)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CCCN(C(=O)c1n[nH]c(c1)COc1ccccc1)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C20H27N3O3/c1-2-12-23(18-10-6-7-11-19(18)24)20(25)17-13-15(21-22-17)14-26-16-8-4-3-5-9-16/h3-5,8-9,13,18-19,24H,2,6-7,10-12,14H2,1H3,(H,21,22)/t18-,19-/m1/s1
• InChIKey: MGWDRSAENQOQKQ-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-hydroxycyclohexyl]-5-(phenoxymethyl)-N-propyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-hydroxycyclohexyl]-5-(phenoxymethyl)-N-propyl-1H-pyrazole-3-carboxamide
• Synonyms: N-[(1R*,2R*)-2-hydroxycyclohexyl]-5-(phenoxymethyl)-N-propyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.077027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0517604
• LogD (pH = 7.4): 3.0508826
• Log P: 3.0517728
• Molar Refractivity: 100.8468 cm^3
• Polarizability: 38.55899 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -3.05
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7