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

• ChemBase编号: 755472
• 分子式: C23H37N5OS
• 平均质量: 431.63778
• 单一同位素质量: 431.27188183
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCN(CC1)C1CCCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)C1CCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H37N5OS/c1-2-28-21-8-7-19(26-11-9-25(10-12-26)18-5-3-4-6-18)17-20(21)22(24-28)23(29)27-13-15-30-16-14-27/h18-19H,2-17H2,1H3
• InChIKey: AUVRCJAABBYITQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.65364647
• LogD (pH = 7.4): 0.9448229
• Log P: 2.5431128
• 摩尔折射率: 136.9432 cm^3
• 极化性: 47.931194 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -3.76
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3