ethyl 1-{[(4-chloro-1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-imidazole-2-carboxylate

• ChemBase编号: 357848
• 分子式: C16H16ClN5O3
• 平均质量: 361.78294
• 单一同位素质量: 361.09416708
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)NC(=O)Cn1c(ncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1CC(=O)Nc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H16ClN5O3/c1-3-25-16(24)15-18-7-8-22(15)9-12(23)19-14-13-10(17)5-4-6-11(13)21(2)20-14/h4-8H,3,9H2,1-2H3,(H,19,20,23)
• InChIKey: UXFRZIATNBWZED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[(4-chloro-1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-{[(4-chloro-1-methylindazol-3-yl)carbamoyl]methyl}imidazole-2-carboxylate
• 别名: ethyl 1-{2-[(4-chloro-1-methyl-1H-indazol-3-yl)amino]-2-oxoethyl}-1H-imidazole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.081966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1721797
• LogD (pH = 7.4): 2.1737006
• Log P: 2.173807
• 摩尔折射率: 104.8719 cm^3
• 极化性: 35.905018 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.25
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 6