1-ethyl-5-(4-methylpiperidin-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 355202
• 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)N1CCC(CC1)C)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(CC1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H32N4OS/c1-3-24-18-5-4-16(22-8-6-15(2)7-9-22)14-17(18)19(21-24)20(25)23-10-12-26-13-11-23/h15-16H,3-14H2,1-2H3
• InChIKey: CDEIPBUTIRBPBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(4-methylpiperidin-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-ethyl-5-(4-methylpiperidin-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-ethyl-5-(4-methyl-1-piperidinyl)-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.64045954
• LogD (pH = 7.4): 1.0160052
• Log P: 2.4786766
• 摩尔折射率: 121.1705 cm^3
• 极化性: 41.608566 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2