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

• ChemBase编号: 373545
• 分子式: C24H25N5O5
• 平均质量: 463.4858
• 单一同位素质量: 463.18556893
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H25N5O5/c1-3-32-23(31)16-7-10-28(11-8-16)22(30)18-13-26-29(15(18)2)24-25-9-6-19(27-24)17-4-5-20-21(12-17)34-14-33-20/h4-6,9,12-13,16H,3,7-8,10-11,14H2,1-2H3
• InChIKey: QLUMNPRLXOKAHM-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-methyl-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-methylpyrazole-4-carbonyl}piperidine-4-carboxylate
• 别名: ethyl 1-({1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-methyl-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): 2.5440063
• LogD (pH = 7.4): 2.5440154
• Log P: 2.5440156
• 摩尔折射率: 123.4822 cm^3
• 极化性: 47.77291 Å^3
• 极化表面积: 108.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.71
• LOG S: -4.85
• 极化表面积: 108.67 Å^2
• 可自由旋转的化学键: 4