4-{[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 340844
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: N1(C(=O)CCN(Cc2c(n[nH]c2)C(=O)O)CC1C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1c[nH]nc1C(=O)O)C
• InChI: InChI=1S/C17H26N4O3/c1-11(2)14-10-20(9-13-7-18-19-16(13)17(23)24)6-5-15(22)21(14)8-12-3-4-12/h7,11-12,14H,3-6,8-10H2,1-2H3,(H,18,19)(H,23,24)
• InChIKey: DXUSKFVYOZNDNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8022382
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1974871
• LogD (pH = 7.4): -1.3171092
• Log P: -1.1977599
• Molar Refractivity: 90.9593 cm^3
• Polarizability: 34.7307 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.0
• LOG S: -2.49
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 6