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

• ChemBase编号: 568496
• 分子式: C19H30N4O3S
• 平均质量: 394.5315
• 单一同位素质量: 394.20386184
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCC(=O)OCC)C(=O)N1CCSCC1
• Canonical SMILES: CCOC(=O)CCNC1CCc2c(C1)c(nn2CC)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H30N4O3S/c1-3-23-16-6-5-14(20-8-7-17(24)26-4-2)13-15(16)18(21-23)19(25)22-9-11-27-12-10-22/h14,20H,3-13H2,1-2H3
• InChIKey: KZTOKKSKONOZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propanoate
• IUPAC传统名: ethyl 3-{[1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}propanoate
• 别名: ethyl N-[1-ethyl-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): -1.8853903
• LogD (pH = 7.4): -0.45270258
• Log P: 1.1759413
• 摩尔折射率: 119.4869 cm^3
• 极化性: 41.296284 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.63
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5