2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 415609
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCN1CCCC1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCCN1CCCC1
• InChI: InChI=1S/C13H23N5O/c1-9-11(10(2)17-16-9)12(14)13(19)15-5-8-18-6-3-4-7-18/h12H,3-8,14H2,1-2H3,(H,15,19)(H,16,17)
• InChIKey: JBFKNGDUPZUSLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.79039
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.049845
• LogD (pH = 7.4): -1.9117999
• Log P: -0.7347552
• 摩尔折射率: 76.0689 cm^3
• 极化性: 28.925346 Å^3
• 极化表面积: 87.04 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: 4
• 质子供体: 3
• Log P: -0.39
• LOG S: -2.11
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5