1-methyl-N-(quinolin-3-ylmethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 462813
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc2c(nc1)cccc2)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1cnc2c(c1)cccc2)C)N1CCSCC1
• InChI: InChI=1S/C23H27N5OS/c1-27-21-7-6-18(24-14-16-12-17-4-2-3-5-20(17)25-15-16)13-19(21)22(26-27)23(29)28-8-10-30-11-9-28/h2-5,12,15,18,24H,6-11,13-14H2,1H3
• InChIKey: SFSUQSJVFZROKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(quinolin-3-ylmethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-(quinolin-3-ylmethyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-N-(3-quinolinylmethyl)-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.62
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.62782353
• LogD (pH = 7.4): 0.6973814
• Log P: 2.4835632
• 摩尔折射率: 132.9705 cm^3
• 极化性: 47.49729 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4