1-{[(1,3-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 468549
• Molecular Formular: C13H21N5O3
• Molecular Mass: 295.33754
• Monoisotopic Mass: 295.16443956
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1CC(C(=O)O)CNCC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1CCNCC(C1)C(=O)O
• InChI: InChI=1S/C13H21N5O3/c1-9-11(7-17(2)16-9)15-12(19)8-18-4-3-14-5-10(6-18)13(20)21/h7,10,14H,3-6,8H2,1-2H3,(H,15,19)(H,20,21)
• InChIKey: CLQUUZQCYCAVCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(1,3-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-{[(1,3-dimethylpyrazol-4-yl)carbamoyl]methyl}-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl}-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5361164
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.8590894
• LogD (pH = 7.4): -3.6848042
• Log P: -3.687558
• Molar Refractivity: 89.4412 cm^3
• Polarizability: 29.503004 Å^3
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.03
• LOG S: -2.64
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 4