5-chloro-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 338099
• 分子式: C13H14Cl2N4O
• 平均质量: 313.18246
• 单一同位素质量: 312.05446645
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)C(=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C13H14Cl2N4O/c1-8-12(15)9(2)19(18-8)6-5-16-13(20)11-4-3-10(14)7-17-11/h3-4,7H,5-6H2,1-2H3,(H,16,20)
• InChIKey: APLDRRBBSXLPAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4055195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9838083
• LogD (pH = 7.4): 1.9843351
• Log P: 1.9843419
• 摩尔折射率: 89.8474 cm^3
• 极化性: 29.762964 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.98
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4