4-{4-[1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazin-1-yl}phenol

• ChemBase编号: 412421
• 分子式: C25H35N5O2S
• 平均质量: 469.6427
• 单一同位素质量: 469.25114639
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(c2ccc(cc2)O)CC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)c1ccc(cc1)O)C(=O)N1CCSCC1
• InChI: InChI=1S/C25H35N5O2S/c1-2-9-30-23-8-5-20(18-22(23)24(26-30)25(32)29-14-16-33-17-15-29)28-12-10-27(11-13-28)19-3-6-21(31)7-4-19/h3-4,6-7,20,31H,2,5,8-18H2,1H3
• InChIKey: HRYNKAGPMPZJTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazin-1-yl}phenol
• IUPAC传统名: 4-{4-[1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl}phenol
• 别名: 4-{4-[1-propyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 10.299578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1415628
• LogD (pH = 7.4): 2.838881
• Log P: 3.2984881
• 摩尔折射率: 147.5334 cm^3
• 极化性: 51.108463 Å^3
• 极化表面积: 64.84 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: 1
• Log P: 1.91
• LOG S: -6.03
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 3