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

• ChemBase编号: 391011
• 分子式: C25H34ClN5O
• 平均质量: 456.02336
• 单一同位素质量: 455.24518841
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCN(c2cc(ccc2C)Cl)CC1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)c1cc(Cl)ccc1C)C(=O)N1CCCC1
• InChI: InChI=1S/C25H34ClN5O/c1-3-31-22-9-8-20(17-21(22)24(27-31)25(32)30-10-4-5-11-30)28-12-14-29(15-13-28)23-16-19(26)7-6-18(23)2/h6-7,16,20H,3-5,8-15,17H2,1-2H3
• InChIKey: HINWLTVRROQMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-ethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-ethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-1-ethyl-3-(1-pyrrolidinylcarbonyl)-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): 2.1508415
• LogD (pH = 7.4): 3.8266695
• Log P: 4.241636
• 摩尔折射率: 143.0554 cm^3
• 极化性: 49.22725 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -6.44
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3