ethyl 5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1-(2,3-dimethylphenyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 752457
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(c(cn1)C(=O)OCC)CNCc1c(nn(c1)C)C)c1c(c(ccc1)C)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCc1cn(nc1C)C)c1cccc(c1C)C
• InChI: InChI=1S/C21H27N5O2/c1-6-28-21(27)18-11-23-26(19-9-7-8-14(2)15(19)3)20(18)12-22-10-17-13-25(5)24-16(17)4/h7-9,11,13,22H,6,10,12H2,1-5H3
• InChIKey: JCFBUOSPZKSAEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1-(2,3-dimethylphenyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dimethylphenyl)-5-({[(1,3-dimethylpyrazol-4-yl)methyl]amino}methyl)pyrazole-4-carboxylate
• 别名: ethyl 1-(2,3-dimethylphenyl)-5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8472662
• LogD (pH = 7.4): 3.101095
• Log P: 3.2082453
• 摩尔折射率: 122.509 cm^3
• 极化性: 42.328403 Å^3
• 极化表面积: 73.97 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: 7
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.07
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6