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

• ChemBase编号: 724736
• 分子式: C20H28N4OS2
• 平均质量: 404.59252
• 单一同位素质量: 404.17045354
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1sccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cccs1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H28N4OS2/c1-3-24-18-7-6-15(22(2)14-16-5-4-10-27-16)13-17(18)19(21-24)20(25)23-8-11-26-12-9-23/h4-5,10,15H,3,6-9,11-14H2,1-2H3
• InChIKey: KAPVSILCKJQHOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-3-(thiomorpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-methyl-3-(thiomorpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-methyl-N-(2-thienylmethyl)-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): -0.24707331
• LogD (pH = 7.4): 1.3218075
• Log P: 2.9786458
• 摩尔折射率: 125.9824 cm^3
• 极化性: 43.223797 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: 2.67
• LOG S: -4.47
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4