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

• ChemBase编号: 566222
• 分子式: C25H34N4OS
• 平均质量: 438.62866
• 单一同位素质量: 438.24533273
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC(Cc2ccccc2)CC1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCC(CC1)Cc1ccccc1)C)N1CCSCC1
• InChI: InChI=1S/C25H34N4OS/c1-27-23-8-7-21(18-22(23)24(26-27)25(30)29-13-15-31-16-14-29)28-11-9-20(10-12-28)17-19-5-3-2-4-6-19/h2-6,20-21H,7-18H2,1H3
• InChIKey: MMZGEXBSLLLSJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-benzylpiperidin-1-yl)-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(4-benzylpiperidin-1-yl)-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-(4-benzyl-1-piperidinyl)-1-methyl-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): 0.5690308
• LogD (pH = 7.4): 2.217608
• Log P: 3.700241
• 摩尔折射率: 141.1179 cm^3
• 极化性: 49.285458 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -6.03
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4