ethyl 4-{[1-benzyl-3-(dimethylcarbamoyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 333674
• 分子式: C25H35N5O3
• 平均质量: 453.5771
• 单一同位素质量: 453.27399001
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NC1CCN(C(=O)OCC)CC1)C(=O)N(C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C25H35N5O3/c1-4-33-25(32)29-14-12-19(13-15-29)26-20-10-11-22-21(16-20)23(24(31)28(2)3)27-30(22)17-18-8-6-5-7-9-18/h5-9,19-20,26H,4,10-17H2,1-3H3
• InChIKey: WNBLEBOQLBBDHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-benzyl-3-(dimethylcarbamoyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[1-benzyl-3-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-({1-benzyl-3-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-yl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0092335
• LogD (pH = 7.4): -0.1293824
• Log P: 2.1945493
• 摩尔折射率: 139.7836 cm^3
• 极化性: 48.937504 Å^3
• 极化表面积: 79.7 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: 1.05
• LOG S: -6.03
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5