N-(1H-indazol-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 494746
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)Nc1cc2[nH]ncc2cc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C18H21N5OS/c24-18(20-15-5-4-14-12-19-21-17(14)11-15)23-7-2-6-22(8-9-23)13-16-3-1-10-25-16/h1,3-5,10-12H,2,6-9,13H2,(H,19,21)(H,20,24)
• InChIKey: FHFFJXPHASTCEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indazol-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(1H-indazol-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-1H-indazol-6-yl-4-(2-thienylmethyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.825575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.21205913
• LogD (pH = 7.4): 1.5436125
• Log P: 2.1922584
• Molar Refractivity: 101.8242 cm^3
• Polarizability: 38.89959 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.95
• LOG S: -3.46
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3