N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 765308
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCCC1N(CCC1)C
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCCC1CCCN1C
• InChI: InChI=1S/C15H26N4O/c1-11-12(2)17-19(13(11)3)10-15(20)16-8-7-14-6-5-9-18(14)4/h14H,5-10H2,1-4H3,(H,16,20)
• InChIKey: CRQSWYRWDPBYEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.605717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.658293
• LogD (pH = 7.4): -1.2576848
• Log P: 0.6843443
• 摩尔折射率: 92.643 cm^3
• 极化性: 31.003277 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5