ethyl 5-(1-{[(1,4-dimethyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)thiophene-2-carboxylate

• ChemBase编号: 708443
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c1(c(cnn1C)C)NC(=O)Cn1ncc(c2sc(cc2)C(=O)OCC)c1
• Canonical SMILES: CCOC(=O)c1ccc(s1)c1cnn(c1)CC(=O)Nc1c(C)cnn1C
• InChI: InChI=1S/C17H19N5O3S/c1-4-25-17(24)14-6-5-13(26-14)12-8-19-22(9-12)10-15(23)20-16-11(2)7-18-21(16)3/h5-9H,4,10H2,1-3H3,(H,20,23)
• InChIKey: KAODYAZKUBRROA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.604799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2609582
• LogD (pH = 7.4): 2.2610598
• Log P: 2.2610612
• 摩尔折射率: 121.1053 cm^3
• 极化性: 37.885963 Å^3
• 极化表面积: 91.04 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: 1.94
• LOG S: -3.58
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 7