2-[4-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase编号: 592192
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H23N5OS/c1-13-6-7-15-14(12-13)18(23-22-15)19(26)24-8-10-25(11-9-24)20-21-16-4-2-3-5-17(16)27-20/h2-5,13H,6-12H2,1H3,(H,22,23)
• InChIKey: BUVHOPGAIUDIMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC传统名: 2-[4-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• 别名: 2-{4-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-1-piperazinyl}-1,3-benzothiazole

理论计算性质

JChem

• Acid pKa: 11.253192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6707742
• LogD (pH = 7.4): 3.671262
• Log P: 3.6713283
• 摩尔折射率: 107.1943 cm^3
• 极化性: 40.951927 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.72
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2