ethyl 1-{[(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-imidazole-2-carboxylate

• ChemBase编号: 596170
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(c(c(nn1C)CC)CC)NC(=O)Cn1c(ncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1CC(=O)Nc1n(C)nc(c1CC)CC
• InChI: InChI=1S/C16H23N5O3/c1-5-11-12(6-2)19-20(4)14(11)18-13(22)10-21-9-8-17-15(21)16(23)24-7-3/h8-9H,5-7,10H2,1-4H3,(H,18,22)
• InChIKey: ZOMYIVSQEXKLMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5778475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8335462
• LogD (pH = 7.4): 1.8355876
• Log P: 1.835614
• 摩尔折射率: 101.5398 cm^3
• 极化性: 33.73548 Å^3
• 极化表面积: 91.04 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: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.08
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 8