1-ethyl-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 425641
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1ccc(cc1)OC)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1)CCNC1CCc2c(C1)c(nn2CC)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H35N5O2/c1-4-29-22-10-7-19(25-12-11-18-5-8-20(31-3)9-6-18)17-21(22)23(26-29)24(30)28-15-13-27(2)14-16-28/h5-6,8-9,19,25H,4,7,10-17H2,1-3H3
• InChIKey: CFXQXAXAPVTKGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[2-(4-methoxyphenyl)ethyl]-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0976553
• LogD (pH = 7.4): -0.15730748
• Log P: 2.2996671
• 摩尔折射率: 135.706 cm^3
• 极化性: 47.310154 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.7
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5