N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide

• ChemBase ID: 344378
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1nc2c(n1CCNC(=O)CCC(=O)NC1CCCCCC1)cccc2
• Canonical SMILES: O=C(CCC(=O)NC1CCCCCC1)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H27N5O2/c25-18(11-12-19(26)21-15-7-3-1-2-4-8-15)20-13-14-24-17-10-6-5-9-16(17)22-23-24/h5-6,9-10,15H,1-4,7-8,11-14H2,(H,20,25)(H,21,26)
• InChIKey: GBYIYRPMYIXIDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-N'-cycloheptylbutanediamide
• IUPAC Traditional name: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-N'-cycloheptylsuccinamide
• Synonyms: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-N'-cycloheptylsuccinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.397225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9322523
• LogD (pH = 7.4): 1.9322563
• Log P: 1.9322565
• Molar Refractivity: 109.8951 cm^3
• Polarizability: 39.396355 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.63
• LOG S: -4.05
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7