N-[2-methoxy-2-(thiophen-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 568552
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1[nH]c2c(c1CCC(=O)NCC(c1sccc1)OC)CCCC2
• Canonical SMILES: COC(c1cccs1)CNC(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H23N3O2S/c1-22-15(16-7-4-10-23-16)11-18-17(21)9-8-14-12-5-2-3-6-13(12)19-20-14/h4,7,10,15H,2-3,5-6,8-9,11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: ZHYPVFYUYVURHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.130302
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.516696
• LogD (pH = 7.4): 2.5168877
• Log P: 2.51689
• 摩尔折射率: 91.679 cm^3
• 极化性: 34.832485 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.01
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7