2-[4-(3-propyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-1,3-benzothiazole

• ChemBase ID: 469159
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2[nH]nc(c2)CCC)CCC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H23N5OS/c1-2-6-14-13-16(22-21-14)18(25)23-9-5-10-24(12-11-23)19-20-15-7-3-4-8-17(15)26-19/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,21,22)
• InChIKey: FSXWRAPXJVBJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-propyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[4-(5-propyl-2H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
• Synonyms: 2-{4-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepan-1-yl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.393969
• LogD (pH = 7.4): 3.392754
• Log P: 3.3945735
• Molar Refractivity: 104.2721 cm^3
• Polarizability: 39.915085 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -3.4
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4