N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide

• ChemBase ID: 757570
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(n(nc(c1)C)CCC)NC(=O)c1cc(CN2CCC(=O)NCC2C)ccc1
• Canonical SMILES: CCCn1nc(cc1NC(=O)c1cccc(c1)CN1CCC(=O)NCC1C)C
• InChI: InChI=1S/C21H29N5O2/c1-4-9-26-19(11-15(2)24-26)23-21(28)18-7-5-6-17(12-18)14-25-10-8-20(27)22-13-16(25)3/h5-7,11-12,16H,4,8-10,13-14H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: NWXKQGKXXVDZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(5-methyl-2-propylpyrazol-3-yl)-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzamide
• Synonyms: 3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-N-(3-methyl-1-propyl-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.754923
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29392383
• LogD (pH = 7.4): 1.4186985
• Log P: 1.9111586
• Molar Refractivity: 122.1077 cm^3
• Polarizability: 41.84674 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -3.87
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6