2-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-3-yl)-1,3-benzothiazole

• ChemBase ID: 736906
• Molecular Formular: C20H25N5S
• Molecular Mass: 367.511
• Monoisotopic Mass: 367.18306683
• SMILES: c1(nc2c(s1)cccc2)C1CN(Cc2nn3c(c2)CNCCC3)CCC1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCCC(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H25N5S/c1-2-7-19-18(6-1)22-20(26-19)15-5-3-9-24(13-15)14-16-11-17-12-21-8-4-10-25(17)23-16/h1-2,6-7,11,15,21H,3-5,8-10,12-14H2
• InChIKey: VWDZRUQKAIMBIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4923258
• LogD (pH = 7.4): 0.8074933
• Log P: 2.4796596
• Molar Refractivity: 116.1574 cm^3
• Polarizability: 41.875336 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -2.59
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 3