2-{benzyl[1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}ethan-1-ol

• ChemBase编号: 424037
• 分子式: C23H32N4O2S
• 平均质量: 428.59078
• 单一同位素质量: 428.22459728
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1ccccc1)CCO)C(=O)N1CCSCC1
• Canonical SMILES: OCCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCSCC1)Cc1ccccc1
• InChI: InChI=1S/C23H32N4O2S/c1-2-27-21-9-8-19(26(10-13-28)17-18-6-4-3-5-7-18)16-20(21)22(24-27)23(29)25-11-14-30-15-12-25/h3-7,19,28H,2,8-17H2,1H3
• InChIKey: IEGDNVSRMYOCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{benzyl[1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{benzyl[1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}ethanol
• 别名: 2-{benzyl[1-ethyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.592032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8390405
• LogD (pH = 7.4): 0.7411149
• Log P: 2.3756623
• 摩尔折射率: 135.3848 cm^3
• 极化性: 47.024025 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.64
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6