ethyl 4-[3-(azepane-1-carbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazine-1-carboxylate

• ChemBase编号: 586887
• 分子式: C22H35N5O3
• 平均质量: 417.545
• 单一同位素质量: 417.27399001
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(C(=O)OCC)CC1)C(=O)N1CCCCCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H35N5O3/c1-3-30-22(29)27-14-12-25(13-15-27)17-8-9-19-18(16-17)20(23-24(19)2)21(28)26-10-6-4-5-7-11-26/h17H,3-16H2,1-2H3
• InChIKey: YCFNQNKQQGYJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(azepane-1-carbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(azepane-1-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[3-(1-azepanylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9293867
• LogD (pH = 7.4): 1.9170209
• Log P: 1.9683723
• 摩尔折射率: 127.8077 cm^3
• 极化性: 44.164787 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -4.49
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 2