4-chloro-1-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 474493
• 分子式: C12H13ClN4O
• 平均质量: 264.71082
• 单一同位素质量: 264.07778874
• SMILES: c1(n(ncc1Cl)C)C(=O)NCCc1ncccc1
• Canonical SMILES: O=C(c1c(Cl)cnn1C)NCCc1ccccn1
• InChI: InChI=1S/C12H13ClN4O/c1-17-11(10(13)8-16-17)12(18)15-7-5-9-4-2-3-6-14-9/h2-4,6,8H,5,7H2,1H3,(H,15,18)
• InChIKey: FKGLJLQHTZRVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2-methyl-N-[2-(pyridin-2-yl)ethyl]pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-(2-pyridin-2-ylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.317568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7807545
• LogD (pH = 7.4): 0.8241681
• Log P: 0.82475334
• 摩尔折射率: 80.2517 cm^3
• 极化性: 26.078207 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: -0.34
• LOG S: -0.85
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4