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

• ChemBase编号: 753603
• 分子式: C21H28N4OS2
• 平均质量: 416.60322
• 单一同位素质量: 416.17045354
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1sccc1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1cccs1)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H28N4OS2/c1-2-9-25-19-6-5-16(22-8-7-17-4-3-12-28-17)15-18(19)20(23-25)21(26)24-10-13-27-14-11-24/h2-4,12,16,22H,1,5-11,13-15H2
• InChIKey: JUBKCEBOFZXEEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-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): 0.055611175
• LogD (pH = 7.4): 0.9419154
• Log P: 3.2587008
• 摩尔折射率: 129.9672 cm^3
• 极化性: 44.8191 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7