2-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]-1,3-benzothiazole

• ChemBase ID: 622652
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2c[nH]nc2)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H17N5OS/c22-15(12-10-17-18-11-12)20-6-3-7-21(9-8-20)16-19-13-4-1-2-5-14(13)23-16/h1-2,4-5,10-11H,3,6-9H2,(H,17,18)
• InChIKey: IPAUJGDMFWJSGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
• Synonyms: 2-[4-(1H-pyrazol-4-ylcarbonyl)-1,4-diazepan-1-yl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.970947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1976044
• LogD (pH = 7.4): 2.1969357
• Log P: 2.1980977
• Molar Refractivity: 90.5752 cm^3
• Polarizability: 34.475197 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.87
• LOG S: -2.32
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2