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

• ChemBase编号: 409108
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCN(c2c(OC)cccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCc2c(C1)c(nn2CC)C(=O)N1CCCC1
• InChI: InChI=1S/C25H35N5O2/c1-3-30-21-11-10-19(18-20(21)24(26-30)25(31)29-12-6-7-13-29)27-14-16-28(17-15-27)22-8-4-5-9-23(22)32-2/h4-5,8-9,19H,3,6-7,10-18H2,1-2H3
• InChIKey: ZNKUXHWCPLDEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-ethyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-ethyl-5-[4-(2-methoxyphenyl)-1-piperazinyl]-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): 1.0049092
• LogD (pH = 7.4): 2.6294725
• 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: 1.81
• LOG S: -4.84
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3