methyl 1-{[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 848173
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)Cn1nc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccn(n1)CC(=O)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C17H17N5O3/c1-21-15(10-14(19-21)12-6-4-3-5-7-12)18-16(23)11-22-9-8-13(20-22)17(24)25-2/h3-10H,11H2,1-2H3,(H,18,23)
• InChIKey: GEJDGLXZFIDCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-{[(2-methyl-5-phenylpyrazol-3-yl)carbamoyl]methyl}pyrazole-3-carboxylate
• 别名: methyl 1-{2-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• 摩尔折射率: 113.8975 cm^3
• 极化性: 35.570816 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.994895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0528672
• LogD (pH = 7.4): 2.052943
• Log P: 2.0529451

Provided by Chembridge

• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.56