N-(adamantan-1-ylmethyl)-N-(2-hydroxyethyl)-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 863709
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C(=O)(N(CC12CC3CC(C1)CC(C2)C3)CCO)c1cc(n2nccc2)ccc1
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)n1cccn1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C23H29N3O2/c27-8-7-25(16-23-13-17-9-18(14-23)11-19(10-17)15-23)22(28)20-3-1-4-21(12-20)26-6-2-5-24-26/h1-6,12,17-19,27H,7-11,13-16H2
• InChIKey: MWAQAUZZGDMTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-ylmethyl)-N-(2-hydroxyethyl)-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-(adamantan-1-ylmethyl)-N-(2-hydroxyethyl)-3-(pyrazol-1-yl)benzamide
• Synonyms: N-(1-adamantylmethyl)-N-(2-hydroxyethyl)-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.092787
• LogD (pH = 7.4): 3.0928435
• Log P: 3.0928442
• Molar Refractivity: 109.7683 cm^3
• Polarizability: 42.61087 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.63
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6