ethyl 3-{[1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propanoate

• ChemBase编号: 373287
• 分子式: C20H32N4O3S
• 平均质量: 408.55808
• 单一同位素质量: 408.2195119
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCC(=O)OCC)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCC(=O)OCC)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H32N4O3S/c1-3-9-24-17-6-5-15(21-8-7-18(25)27-4-2)14-16(17)19(22-24)20(26)23-10-12-28-13-11-23/h15,21H,3-14H2,1-2H3
• InChIKey: BEZCOKDDXVXDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propanoate
• IUPAC传统名: ethyl 3-{[1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}propanoate
• 别名: ethyl N-[1-propyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-beta-alaninate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3628241
• LogD (pH = 7.4): 0.069942296
• Log P: 1.6984637
• 摩尔折射率: 124.0109 cm^3
• 极化性: 43.1315 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.07
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5