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

• ChemBase编号: 416030
• 分子式: C26H36N4OS
• 平均质量: 452.65524
• 单一同位素质量: 452.26098279
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCC(Cc2ccccc2)CC1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(CC1)Cc1ccccc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C26H36N4OS/c1-2-30-24-9-8-22(19-23(24)25(27-30)26(31)29-14-16-32-17-15-29)28-12-10-21(11-13-28)18-20-6-4-3-5-7-20/h3-7,21-22H,2,8-19H2,1H3
• InChIKey: PZFYVUVSTMYQDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-benzylpiperidin-1-yl)-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(4-benzylpiperidin-1-yl)-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-(4-benzyl-1-piperidinyl)-1-ethyl-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): 0.9269999
• LogD (pH = 7.4): 2.5763543
• Log P: 4.0570493
• 摩尔折射率: 145.8665 cm^3
• 极化性: 51.128067 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: 3.84
• LOG S: -6.23
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4