N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-3-(4H-1,2,4-triazol-4-yl)propanamide

• ChemBase ID: 322230
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CCn1cnnc1)CCCCCC2
• Canonical SMILES: O=C(CCn1cnnc1)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C20H25N5O/c26-20(9-10-25-13-22-23-14-25)21-12-15-7-8-19-17(11-15)16-5-3-1-2-4-6-18(16)24-19/h7-8,11,13-14,24H,1-6,9-10,12H2,(H,21,26)
• InChIKey: XXTJLDHCDFHIBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-3-(4H-1,2,4-triazol-4-yl)propanamide
• IUPAC Traditional name: N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-3-(1,2,4-triazol-4-yl)propanamide
• Synonyms: N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1781745
• LogD (pH = 7.4): 2.1784465
• Log P: 2.17845
• Molar Refractivity: 104.0434 cm^3
• Polarizability: 39.794212 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.71
• LOG S: -4.08
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5