1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 338955
• Molecular Formular: C14H21N5O3
• Molecular Mass: 307.34824
• Monoisotopic Mass: 307.16443956
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC(C(=O)O)CNCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCNCC(C1)C(=O)O
• InChI: InChI=1S/C14H21N5O3/c1-18-4-2-11-10(8-18)12(17-16-11)13(20)19-5-3-15-6-9(7-19)14(21)22/h9,15H,2-8H2,1H3,(H,16,17)(H,21,22)
• InChIKey: YULVGVJXNVXYQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.816261
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.273971
• LogD (pH = 7.4): -3.8922043
• Log P: -3.8486476
• Molar Refractivity: 81.6817 cm^3
• Polarizability: 30.505177 Å^3
• Polar Surface Area: 101.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.63
• LOG S: -0.51
• Polar Surface Area: 101.56 Å^2
• Rotatable Bonds: 2