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

• ChemBase编号: 828151
• 分子式: C21H27FN4OS
• 平均质量: 402.5286832
• 单一同位素质量: 402.18896072
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1ccc(F)cc1)C(=O)N1CCSCC1
• Canonical SMILES: Fc1ccc(cc1)CCNC1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H27FN4OS/c1-25-19-7-6-17(23-9-8-15-2-4-16(22)5-3-15)14-18(19)20(24-25)21(27)26-10-12-28-13-11-26/h2-5,17,23H,6-14H2,1H3
• InChIKey: MXAOGPRXCDXTEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(4-fluorophenyl)ethyl]-1-methyl-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): -0.4495823
• LogD (pH = 7.4): 0.4003125
• Log P: 2.7572715
• 摩尔折射率: 124.0206 cm^3
• 极化性: 42.315453 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -5.7
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5