5-[(1,3-benzothiazol-2-ylmethyl)amino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 696153
• Molecular Formular: C21H27N5OS
• Molecular Mass: 397.53698
• Monoisotopic Mass: 397.19363151
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N(C)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N(C)C
• InChI: InChI=1S/C21H27N5OS/c1-4-11-26-17-10-9-14(12-15(17)20(24-26)21(27)25(2)3)22-13-19-23-16-7-5-6-8-18(16)28-19/h5-8,14,22H,4,9-13H2,1-3H3
• InChIKey: YOJRGXZWYGPIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5924163
• LogD (pH = 7.4): 2.3265526
• Log P: 3.0574725
• Molar Refractivity: 123.3594 cm^3
• Polarizability: 43.840645 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -5.15
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4