1-cyclopentyl-4-(1H-1,2,3-triazole-5-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 342857
• Molecular Formular: C14H21N5O3
• Molecular Mass: 307.34824
• Monoisotopic Mass: 307.16443956
• SMILES: N1(C(=O)c2[nH]nnc2)CC(C(=O)O)CN(CC1)C1CCCC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)c1[nH]nnc1)C1CCCC1
• InChI: InChI=1S/C14H21N5O3/c20-13(12-7-15-17-16-12)19-6-5-18(11-3-1-2-4-11)8-10(9-19)14(21)22/h7,10-11H,1-6,8-9H2,(H,21,22)(H,15,16,17)
• InChIKey: FUVQTEFBBWSPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-(1H-1,2,3-triazole-5-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-cyclopentyl-4-(3H-1,2,3-triazole-4-carbonyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-cyclopentyl-4-(1H-1,2,3-triazol-5-ylcarbonyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.050745
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8803
• LogD (pH = 7.4): -4.0059185
• Log P: -2.785974
• Molar Refractivity: 80.1559 cm^3
• Polarizability: 30.05224 Å^3
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.43
• LOG S: -2.38
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 3