2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 599252
• 分子式: C10H15ClN8O
• 平均质量: 298.7321
• 单一同位素质量: 298.10573482
• SMILES: n1(c(nnn1)N)CC(=O)NCCn1nc(c(c1C)Cl)C
• Canonical SMILES: O=C(Cn1nnnc1N)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C10H15ClN8O/c1-6-9(11)7(2)18(15-6)4-3-13-8(20)5-19-10(12)14-16-17-19/h3-5H2,1-2H3,(H,13,20)(H2,12,14,17)
• InChIKey: CUMLWOLOKMZNSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.9168625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7332242
• LogD (pH = 7.4): -0.73269725
• Log P: -0.7326904
• 摩尔折射率: 98.0502 cm^3
• 极化性: 27.138351 Å^3
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.43
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5