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

• ChemBase编号: 638880
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CC(C)C)C)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(CC(C)C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H32N4OS/c1-5-23-17-7-6-15(21(4)13-14(2)3)12-16(17)18(20-23)19(24)22-8-10-25-11-9-22/h14-15H,5-13H2,1-4H3
• InChIKey: GGXPHGYTAQTSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-(2-methylpropyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-methyl-N-(2-methylpropyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-isobutyl-N-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: 0
• LogD (pH = 5.5): -0.83655334
• LogD (pH = 7.4): 0.31009212
• Log P: 2.5855944
• 摩尔折射率: 118.2241 cm^3
• 极化性: 40.494823 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.07
• LOG S: -3.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3