1-[2-(1H-pyrazol-1-yl)acetyl]-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 819412
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: N1(C(=O)Cn2nccc2)CC(C(=O)O)CN(Cc2ncsc2)CC1
• Canonical SMILES: O=C(N1CCN(CC(C1)C(=O)O)Cc1ncsc1)Cn1cccn1
• InChI: InChI=1S/C15H19N5O3S/c21-14(9-20-3-1-2-17-20)19-5-4-18(6-12(7-19)15(22)23)8-13-10-24-11-16-13/h1-3,10-12H,4-9H2,(H,22,23)
• InChIKey: CUNGJQIKNHTPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-pyrazol-1-yl)acetyl]-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-[2-(pyrazol-1-yl)acetyl]-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(1H-pyrazol-1-ylacetyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3541756
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.854708
• LogD (pH = 7.4): -3.6305418
• Log P: -2.8302588
• Molar Refractivity: 98.8514 cm^3
• Polarizability: 33.720066 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.81
• LOG S: -2.37
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 5