5-methoxy-3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1H-indazole

• ChemBase编号: 321131
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)n[nH]c2c1cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C20H23N3O2S/c1-25-15-8-10-18-17(13-15)19(22-21-18)20(24)23-11-3-2-5-14(23)7-9-16-6-4-12-26-16/h4,6,8,10,12-14H,2-3,5,7,9,11H2,1H3,(H,21,22)
• InChIKey: VMHXLASLPDQUBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1H-indazole
• IUPAC传统名: 5-methoxy-3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1H-indazole
• 别名: 5-methoxy-3-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.398064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.103191
• LogD (pH = 7.4): 4.1027713
• Log P: 4.1031966
• 摩尔折射率: 103.8608 cm^3
• 极化性: 40.40499 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.41
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5