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

• ChemBase编号: 713234
• 分子式: C25H31F2N5OS
• 平均质量: 487.6083464
• 单一同位素质量: 487.22173808
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1c2c([nH]c1C)c(cc(c2)F)F)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1c(C)[nH]c2c1cc(F)cc2F)C(=O)N1CCSCC1
• InChI: InChI=1S/C25H31F2N5OS/c1-3-32-22-5-4-17(14-20(22)24(30-32)25(33)31-8-10-34-11-9-31)28-7-6-18-15(2)29-23-19(18)12-16(26)13-21(23)27/h12-13,17,28-29H,3-11,14H2,1-2H3
• InChIKey: PEEDBVQXVQJWMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 50.785633 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.639067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3343988
• LogD (pH = 7.4): 1.0109297
• Log P: 3.5551047
• 摩尔折射率: 145.2218 cm^3

Provided by Chembridge

• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -7.29