ethyl 4-[(1-methyl-1H-indazol-6-yl)carbamoyl]piperazine-1-carboxylate

• ChemBase编号: 596835
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1cc2n(ncc2cc1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1ccc2c(c1)n(C)nc2
• InChI: InChI=1S/C16H21N5O3/c1-3-24-16(23)21-8-6-20(7-9-21)15(22)18-13-5-4-12-11-17-19(2)14(12)10-13/h4-5,10-11H,3,6-9H2,1-2H3,(H,18,22)
• InChIKey: YEYNQFJUTAPVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(1-methyl-1H-indazol-6-yl)carbamoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(1-methylindazol-6-yl)carbamoyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[(1-methyl-1H-indazol-6-yl)amino]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.976173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82159853
• LogD (pH = 7.4): 0.8216124
• Log P: 0.8216137
• 摩尔折射率: 101.3157 cm^3
• 极化性: 34.654015 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.09
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3