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

• ChemBase编号: 740068
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CC(=C)C)CC)C(=O)N1CCSCC1
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1)CC(=C)C
• InChI: InChI=1S/C19H30N4OS/c1-5-22(13-14(2)3)15-6-7-17-16(12-15)18(20-21(17)4)19(24)23-8-10-25-11-9-23/h15H,2,5-13H2,1,3-4H3
• InChIKey: LJWZWCHUPTYBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-N-(2-methylprop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-ethyl-1-methyl-N-(2-methylprop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-ethyl-1-methyl-N-(2-methyl-2-propen-1-yl)-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): -0.92602146
• LogD (pH = 7.4): 0.6250653
• Log P: 2.3159022
• 摩尔折射率: 117.9246 cm^3
• 极化性: 40.252968 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: 1.78
• LOG S: -3.57
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4