N-(2-hydroxyethyl)-4-(pyrrolidin-1-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 491321
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1ccc(CN2CCCC2)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)CN1CCCC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-20(17(2)23(3)22-16)15-25(12-13-26)21(27)19-8-6-18(7-9-19)14-24-10-4-5-11-24/h6-9,26H,4-5,10-15H2,1-3H3
• InChIKey: ATDFWCXAQIMDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-4-(pyrrolidin-1-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-4-(pyrrolidin-1-ylmethyl)-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• Synonyms: N-(2-hydroxyethyl)-4-(pyrrolidin-1-ylmethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8296969
• LogD (pH = 7.4): -0.2734923
• Log P: 1.4115951
• Molar Refractivity: 120.563 cm^3
• Polarizability: 40.988426 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.56
• LOG S: -2.38
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 7