ethyl 1-{1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazole-4-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 429381
• 分子式: C26H27N5O5
• 平均质量: 489.52308
• 单一同位素质量: 489.20121899
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C1CC1)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H27N5O5/c1-2-34-25(33)17-8-11-30(12-9-17)24(32)19-14-28-31(23(19)16-3-4-16)26-27-10-7-20(29-26)18-5-6-21-22(13-18)36-15-35-21/h5-7,10,13-14,16-17H,2-4,8-9,11-12,15H2,1H3
• InChIKey: LXHNQOCZBJJRTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazole-4-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carbonyl}piperidine-4-carboxylate
• 别名: ethyl 1-({1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-1H-pyrazol-4-yl}carbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.967778
• LogD (pH = 7.4): 2.967785
• Log P: 2.967785
• 摩尔折射率: 130.6756 cm^3
• 极化性: 50.72301 Å^3
• 极化表面积: 108.67 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: 9
• 质子供体: 0
• Log P: 2.16
• LOG S: -5.63
• 极化表面积: 108.67 Å^2
• 可自由旋转的化学键: 5