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

• ChemBase编号: 455089
• 分子式: C13H18ClN5O2
• 平均质量: 311.76732
• 单一同位素质量: 311.11490252
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)n(ncc1Cl)C
• Canonical SMILES: COCCN(C(=O)c1c(Cl)cnn1C)Cc1cnn(c1)C
• InChI: InChI=1S/C13H18ClN5O2/c1-17-8-10(6-15-17)9-19(4-5-21-3)13(20)12-11(14)7-16-18(12)2/h6-8H,4-5,9H2,1-3H3
• InChIKey: COKUSXFIJCIMMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32841945
• LogD (pH = 7.4): 0.32850072
• Log P: 0.32850176
• 摩尔折射率: 103.075 cm^3
• 极化性: 29.984423 Å^3
• 极化表面积: 65.18 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: 4
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.26
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6