3-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 765672
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H21N3O2S/c22-17(15-8-4-10-24-15)12-5-3-9-21(11-12)18(23)16-13-6-1-2-7-14(13)19-20-16/h4,8,10,12H,1-3,5-7,9,11H2,(H,19,20)
• InChIKey: VMVNDVYGIWTFOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• 别名: [1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)piperidin-3-yl](2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 13.9374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.073755
• LogD (pH = 7.4): 3.0737588
• Log P: 3.0737588
• 摩尔折射率: 94.6938 cm^3
• 极化性: 35.133804 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.02
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3