ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-({methyl[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 818027
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: c1(c(cnn1c1cc2c(OCCO2)cc1)C(=O)OCC)CN(C(c1c(nn(c1C)C)C)C)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CN(C(c1c(C)nn(c1C)C)C)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H31N5O4/c1-7-31-24(30)19-13-25-29(18-8-9-21-22(12-18)33-11-10-32-21)20(19)14-27(5)16(3)23-15(2)26-28(6)17(23)4/h8-9,12-13,16H,7,10-11,14H2,1-6H3
• InChIKey: GTCNWRSIQAGSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-({methyl[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-({methyl[1-(trimethylpyrazol-4-yl)ethyl]amino}methyl)pyrazole-4-carboxylate
• 别名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-({methyl[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7639917
• LogD (pH = 7.4): 2.6544428
• Log P: 2.6937194
• 摩尔折射率: 138.2472 cm^3
• 极化性: 48.563084 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.21
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 6