4-chloro-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 448730
• 分子式: C12H14ClN3O2
• 平均质量: 267.71146
• 单一同位素质量: 267.07745438
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1cc(c(n1)C(=O)N(Cc1cocc1)C)Cl
• InChI: InChI=1S/C12H14ClN3O2/c1-3-16-7-10(13)11(14-16)12(17)15(2)6-9-4-5-18-8-9/h4-5,7-8H,3,6H2,1-2H3
• InChIKey: ZEOVGXFOYOBUAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1-ethyl-N-(furan-3-ylmethyl)-N-methylpyrazole-3-carboxamide
• 别名: 4-chloro-1-ethyl-N-(3-furylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9105197
• LogD (pH = 7.4): 1.9105198
• Log P: 1.9105198
• 摩尔折射率: 80.1406 cm^3
• 极化性: 25.719643 Å^3
• 极化表面积: 51.27 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: 0
• Log P: 1.11
• LOG S: -2.1
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4