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

• ChemBase ID: 356429
• Molecular Formular: C21H25N5OS
• Molecular Mass: 395.5211
• Monoisotopic Mass: 395.17798145
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N(C)C
• InChI: InChI=1S/C21H25N5OS/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/h4-8,14,22H,1,9-13H2,2-3H3
• InChIKey: ZHTFJPDLMPMOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44598666
• LogD (pH = 7.4): 2.1800852
• Log P: 2.9093919
• Molar Refractivity: 123.2495 cm^3
• Polarizability: 43.679592 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: 1.85
• LOG S: -4.94
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6