5-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 779602
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2c(OCC)cccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCCC1
• InChI: InChI=1S/C25H35N5O2/c1-3-32-23-9-5-4-8-22(23)29-16-14-28(15-17-29)19-10-11-21-20(18-19)24(26-27(21)2)25(31)30-12-6-7-13-30/h4-5,8-9,19H,3,6-7,10-18H2,1-2H3
• InChIKey: UXIYGBLILMQZEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(2-ethoxyphenyl)-1-piperazinyl]-1-methyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0042561
• LogD (pH = 7.4): 2.6291058
• Log P: 2.9664984
• 摩尔折射率: 139.6726 cm^3
• 极化性: 48.117653 Å^3
• 极化表面积: 53.84 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: 0
• Log P: 1.62
• LOG S: -5.47
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3