1,3,5-trimethyl-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 747015
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(c(nn(c1C)C)C)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1c(C)nn(c1C)C)NCCc1ccncc1
• InChI: InChI=1S/C14H18N4O/c1-10-13(11(2)18(3)17-10)14(19)16-9-6-12-4-7-15-8-5-12/h4-5,7-8H,6,9H2,1-3H3,(H,16,19)
• InChIKey: CVNSVSWNTJGYGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.850029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.485028
• LogD (pH = 7.4): 0.6000731
• Log P: 0.60181564
• 摩尔折射率: 85.8884 cm^3
• 极化性: 27.642109 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: 0.67
• LOG S: -0.36
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4