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

• ChemBase编号: 469063
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(C(=O)N(C(c2ccncc2)C)C)c(nn(c1C)C)C
• Canonical SMILES: CC(N(C(=O)c1c(C)nn(c1C)C)C)c1ccncc1
• InChI: InChI=1S/C15H20N4O/c1-10-14(12(3)19(5)17-10)15(20)18(4)11(2)13-6-8-16-9-7-13/h6-9,11H,1-5H3
• InChIKey: YQEAOSPUIMHPBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8447019
• LogD (pH = 7.4): 0.9518036
• Log P: 0.9534055
• 摩尔折射率: 90.4489 cm^3
• 极化性: 29.47838 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.36
• LOG S: -0.19
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3