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

• ChemBase编号: 681237
• 分子式: C24H39N5OS
• 平均质量: 445.66436
• 单一同位素质量: 445.28753189
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(CC1)C1CCCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)C1CCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C24H39N5OS/c1-2-9-29-22-8-7-20(27-12-10-26(11-13-27)19-5-3-4-6-19)18-21(22)23(25-29)24(30)28-14-16-31-17-15-28/h19-20H,2-18H2,1H3
• InChIKey: VOGZVDCOJCBACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclopentylpiperazin-1-yl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(4-cyclopentylpiperazin-1-yl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-(4-cyclopentyl-1-piperazinyl)-1-propyl-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): -0.13111272
• LogD (pH = 7.4): 1.4673666
• Log P: 3.065635
• 摩尔折射率: 141.4672 cm^3
• 极化性: 49.772198 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -4.21
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3