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

• ChemBase编号: 753783
• 分子式: C24H29N5OS2
• 平均质量: 467.64996
• 单一同位素质量: 467.18135257
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1nc(cs1)c1ccccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1scc(n1)c1ccccc1)CC2)C)N1CCSCC1
• InChI: InChI=1S/C24H29N5OS2/c1-28-21-8-7-18(15-19(21)23(27-28)24(30)29-11-13-31-14-12-29)25-10-9-22-26-20(16-32-22)17-5-3-2-4-6-17/h2-6,16,18,25H,7-15H2,1H3
• InChIKey: RONMGOJTMSZWHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-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: 1
• LogD (pH = 5.5): 0.16811277
• LogD (pH = 7.4): 1.3266923
• Log P: 3.3279562
• 摩尔折射率: 143.0482 cm^3
• 极化性: 51.36056 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.39
• LOG S: -6.8
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6