1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 726982
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(C(=O)O)CNCC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H20N4O3/c22-16(20-8-6-18-10-15(12-20)17(23)24)14-4-1-3-13(9-14)11-21-7-2-5-19-21/h1-5,7,9,15,18H,6,8,10-12H2,(H,23,24)
• InChIKey: VJZLWDYUJHDYKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-[3-(pyrazol-1-ylmethyl)benzoyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.94157
• Log P: -1.9161476
• Molar Refractivity: 100.0421 cm^3
• Polarizability: 33.71298 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.2096412
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.916658

供应商提供(Chembridge)

• Log P: -0.82
• LOG S: -2.2
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2