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

• ChemBase编号: 833095
• 分子式: C25H31N5OS2
• 平均质量: 481.67654
• 单一同位素质量: 481.19700264
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1nc(cs1)c1ccccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1scc(n1)c1ccccc1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C25H31N5OS2/c1-3-30-22-10-9-19(15-20(22)24(27-30)25(31)29-11-13-32-14-12-29)28(2)16-23-26-21(17-33-23)18-7-5-4-6-8-18/h4-8,17,19H,3,9-16H2,1-2H3
• InChIKey: RKZXOMPDAVJABS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5769026
• LogD (pH = 7.4): 3.3020835
• Log P: 3.8307993
• 摩尔折射率: 148.3921 cm^3
• 极化性: 53.285267 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -5.92
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5