2-{4-[3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazin-1-yl}phenol

• ChemBase编号: 702860
• 分子式: C25H35N5O3
• 平均质量: 453.5771
• 单一同位素质量: 453.27399001
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(c2c(O)cccc2)CC1)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)c1ccccc1O)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H35N5O3/c1-2-9-30-21-8-7-19(18-20(21)24(26-30)25(32)29-14-16-33-17-15-29)27-10-12-28(13-11-27)22-5-3-4-6-23(22)31/h3-6,19,31H,2,7-18H2,1H3
• InChIKey: NNIADKLXUWWWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazin-1-yl}phenol
• IUPAC传统名: 2-{4-[3-(morpholine-4-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl}phenol
• 别名: 2-{4-[3-(4-morpholinylcarbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 10.199219
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.750953
• LogD (pH = 7.4): 2.3775544
• Log P: 2.718829
• 摩尔折射率: 141.2478 cm^3
• 极化性: 48.750126 Å^3
• 极化表面积: 74.07 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: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.55
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 3