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

• ChemBase编号: 606423
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)c1n[nH]cc1)C
• Canonical SMILES: O=C(c1cc[nH]n1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C12H17N5O/c1-8-10(9(2)15-14-8)5-7-17(3)12(18)11-4-6-13-16-11/h4,6H,5,7H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: WRUSCFYWUOQGGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.339582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6061214
• LogD (pH = 7.4): 0.60898435
• Log P: 0.60952234
• 摩尔折射率: 71.0414 cm^3
• 极化性: 25.457952 Å^3
• 极化表面积: 77.67 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: 2
• Log P: -0.25
• LOG S: -2.58
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4