N-{2-[(pyridin-3-yl)amino]ethyl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 345655
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCCNc1cccnc1
• InChI: InChI=1S/C15H21N5O/c1-11-12(2)19-20(13(11)3)10-15(21)18-8-7-17-14-5-4-6-16-9-14/h4-6,9,17H,7-8,10H2,1-3H3,(H,18,21)
• InChIKey: UTAVKKYXZNYHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(pyridin-3-yl)amino]ethyl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[2-(pyridin-3-ylamino)ethyl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-[2-(pyridin-3-ylamino)ethyl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.148598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08173359
• LogD (pH = 7.4): 0.19159137
• Log P: 0.19700208
• 摩尔折射率: 94.6732 cm^3
• 极化性: 30.840527 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.46
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6