4-[(3-propylmorpholin-4-yl)methyl]-N-(trimethyl-1H-pyrazol-4-yl)benzamide

• ChemBase ID: 473202
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(c(n(nc1C)C)C)NC(=O)c1ccc(CN2C(COCC2)CCC)cc1
• Canonical SMILES: CCCC1COCCN1Cc1ccc(cc1)C(=O)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H30N4O2/c1-5-6-19-14-27-12-11-25(19)13-17-7-9-18(10-8-17)21(26)22-20-15(2)23-24(4)16(20)3/h7-10,19H,5-6,11-14H2,1-4H3,(H,22,26)
• InChIKey: KOIUTYBCHDYPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.571601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0101753
• LogD (pH = 7.4): 2.6164825
• Log P: 2.9304845
• Molar Refractivity: 121.3971 cm^3
• Polarizability: 41.247986 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -3.38
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6