1-ethyl-3-(thiomorpholine-4-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 483889
• 分子式: C20H28N4OS2
• 平均质量: 404.59252
• 单一同位素质量: 404.17045354
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1sccc1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1cccs1)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H28N4OS2/c1-2-24-18-6-5-15(21-8-7-16-4-3-11-27-16)14-17(18)19(22-24)20(25)23-9-12-26-13-10-23/h3-4,11,15,21H,2,5-10,12-14H2,1H3
• InChIKey: LDZVAKTZRSUONO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(thiomorpholine-4-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(thiomorpholine-4-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[2-(2-thienyl)ethyl]-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31901938
• LogD (pH = 7.4): 0.5655397
• Log P: 2.884259
• 摩尔折射率: 125.5531 cm^3
• 极化性: 43.145447 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.47
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5