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

• ChemBase ID: 521995
• Molecular Formular: C22H27N5OS
• Molecular Mass: 409.54768
• Monoisotopic Mass: 409.19363151
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H27N5OS/c1-2-27-18-10-9-15(23-14-20-24-17-7-3-4-8-19(17)29-20)13-16(18)21(25-27)22(28)26-11-5-6-12-26/h3-4,7-8,15,23H,2,5-6,9-14H2,1H3
• InChIKey: QSYSSBGLPINSLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47566086
• LogD (pH = 7.4): 2.2097979
• Log P: 2.9407475
• Molar Refractivity: 126.3764 cm^3
• Polarizability: 44.95374 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: 2.23
• LOG S: -5.46
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4