ethyl 2,4-dimethyl-5-[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})carbamoyl]-1H-pyrrole-3-carboxylate

• ChemBase编号: 396711
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C17H25N5O3/c1-7-25-17(24)14-11(4)15(19-12(14)5)16(23)21(6)8-13-20-18-9-22(13)10(2)3/h9-10,19H,7-8H2,1-6H3
• InChIKey: KOQJPNSEXSZJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,4-dimethyl-5-[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})carbamoyl]-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 5-{[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)carbamoyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate
• 别名: ethyl 5-{[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.08873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0600547
• LogD (pH = 7.4): 1.0600886
• Log P: 1.060168
• 摩尔折射率: 97.7056 cm^3
• 极化性: 35.385406 Å^3
• 极化表面积: 93.11 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.51
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7