1-(3,5-difluorophenyl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 550665
• 分子式: C21H23F2N5OS
• 平均质量: 431.5020264
• 单一同位素质量: 431.15913782
• SMILES: n1(c2c(cn1)C(NCc1sc(nc1)N1CCOCC1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NCc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C21H23F2N5OS/c22-14-8-15(23)10-16(9-14)28-20-3-1-2-19(18(20)13-26-28)24-11-17-12-25-21(30-17)27-4-6-29-7-5-27/h8-10,12-13,19,24H,1-7,11H2
• InChIKey: MKSIRQJYWLSEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3695827
• LogD (pH = 7.4): 3.0981534
• Log P: 3.7452023
• 摩尔折射率: 112.8953 cm^3
• 极化性: 42.554142 Å^3
• 极化表面积: 55.21 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.47
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 5