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

• ChemBase编号: 694184
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1ccccc1)CCO)C(=O)N1CCSCC1
• Canonical SMILES: OCCN(C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O2S/c1-24-20-8-7-18(26(9-12-27)16-17-5-3-2-4-6-17)15-19(20)21(23-24)22(28)25-10-13-29-14-11-25/h2-6,18,27H,7-16H2,1H3
• InChIKey: MEICPYANCPTQDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{benzyl[1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{benzyl[1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}ethanol
• 别名: 2-{benzyl[1-methyl-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): -1.1970769
• LogD (pH = 7.4): 0.38185212
• Log P: 2.0188544
• 摩尔折射率: 130.6362 cm^3
• 极化性: 45.183792 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.44
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6