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

• ChemBase编号: 581964
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CC(=C)C)CC)C(=O)N1CCSCC1
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCSCC1)CC(=C)C
• InChI: InChI=1S/C20H32N4OS/c1-5-22(14-15(3)4)16-7-8-18-17(13-16)19(21-24(18)6-2)20(25)23-9-11-26-12-10-23/h16H,3,5-14H2,1-2,4H3
• InChIKey: LTMRCEKCRNYSHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-diethyl-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,1-diethyl-N-(2-methylprop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,1-diethyl-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): -0.5679848
• LogD (pH = 7.4): 0.98450476
• Log P: 2.6727102
• 摩尔折射率: 122.6732 cm^3
• 极化性: 42.094116 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.78
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4