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

• ChemBase编号: 572192
• 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)NCCc1cc(OC)ccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1cccc(c1)CCNC1CCc2c(C1)c(nn2CC)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C24H35N5O2/c1-4-29-22-9-8-19(25-11-10-18-6-5-7-20(16-18)31-3)17-21(22)23(26-29)24(30)28-14-12-27(2)13-15-28/h5-7,16,19,25H,4,8-15,17H2,1-3H3
• InChIKey: DFSZRKNKTBTDFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

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

JChem

• 摩尔折射率: 135.706 cm^3
• 极化性: 47.310787 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
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.095181
• LogD (pH = 7.4): -0.1289745
• Log P: 2.2996671