(1,3-benzothiazol-2-ylmethyl)(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine

• ChemBase ID: 857717
• Molecular Formular: C17H21N5S
• Molecular Mass: 327.44714
• Monoisotopic Mass: 327.1517667
• SMILES: n1n2c(cc1CN(Cc1nc3c(s1)cccc3)C)CNCCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCCC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H21N5S/c1-21(12-17-19-15-5-2-3-6-16(15)23-17)11-13-9-14-10-18-7-4-8-22(14)20-13/h2-3,5-6,9,18H,4,7-8,10-12H2,1H3
• InChIKey: XCEMJXNGVWDTIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-benzothiazol-2-ylmethyl)(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC Traditional name: (1,3-benzothiazol-2-ylmethyl)(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• Synonyms: (1,3-benzothiazol-2-ylmethyl)methyl(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5971569
• LogD (pH = 7.4): 0.4617365
• Log P: 1.7286248
• Molar Refractivity: 104.0141 cm^3
• Polarizability: 37.161476 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -2.25
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4