ethyl 2,4-dimethyl-5-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrole-3-carboxylate

• ChemBase编号: 492556
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c2c(c(c([nH]2)C)C(=O)OCC)C)n(nc(n1)C)c1ncccc1
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)c1nc(nn1c1ccccn1)C
• InChI: InChI=1S/C17H19N5O2/c1-5-24-17(23)14-10(2)15(19-11(14)3)16-20-12(4)21-22(16)13-8-6-7-9-18-13/h6-9,19H,5H2,1-4H3
• InChIKey: MOTIXIWQMVHUEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,4-dimethyl-5-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 2,4-dimethyl-5-[5-methyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-1H-pyrrole-3-carboxylate
• 别名: ethyl 2,4-dimethyl-5-(3-methyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.838395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2417336
• LogD (pH = 7.4): 3.2417827
• Log P: 3.241797
• 摩尔折射率: 103.0775 cm^3
• 极化性: 34.490665 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.26
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5