methyl 3-(4,5,6,7-tetrahydro-2H-indazol-3-ylformamido)propanoate

• ChemBase编号: 621803
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C12H17N3O3/c1-18-10(16)6-7-13-12(17)11-8-4-2-3-5-9(8)14-15-11/h2-7H2,1H3,(H,13,17)(H,14,15)
• InChIKey: UTVVMDXXMCEIQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4,5,6,7-tetrahydro-2H-indazol-3-ylformamido)propanoate
• IUPAC传统名: methyl 3-(4,5,6,7-tetrahydro-2H-indazol-3-ylformamido)propanoate
• 别名: methyl N-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 11.442918
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4587012
• LogD (pH = 7.4): 0.45876786
• Log P: 0.45880756
• 摩尔折射率: 66.2095 cm^3
• 极化性: 24.67201 Å^3
• 极化表面积: 84.08 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.82
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 4