3-(azepane-1-carbonyl)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 350908
• Molecular Formular: C24H31N5OS
• Molecular Mass: 437.60084
• Monoisotopic Mass: 437.22493164
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H31N5OS/c1-2-29-20-12-11-17(25-16-22-26-19-9-5-6-10-21(19)31-22)15-18(20)23(27-29)24(30)28-13-7-3-4-8-14-28/h5-6,9-10,17,25H,2-4,7-8,11-16H2,1H3
• InChIKey: MZKMWNBLXHLYCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3647982
• LogD (pH = 7.4): 3.0989351
• Log P: 3.8298848
• Molar Refractivity: 135.5784 cm^3
• Polarizability: 48.637436 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -5.82
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4