2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(quinolin-3-ylmethyl)acetamide

• ChemBase编号: 835588
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1cc2c(nc1)cccc2)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C17H19N5O/c1-10-15(11(2)22-21-10)16(18)17(23)20-9-12-7-13-5-3-4-6-14(13)19-8-12/h3-8,16H,9,18H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: GDLPLLHMRXOYRM-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-(quinolin-3-ylmethyl)acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(quinolin-3-ylmethyl)acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(quinolin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.66783
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1570091
• LogD (pH = 7.4): 0.42988503
• Log P: 0.72293055
• 摩尔折射率: 89.0427 cm^3
• 极化性: 35.12763 Å^3
• 极化表面积: 96.69 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: 4
• 质子供体: 3
• Log P: 0.72
• LOG S: -2.07
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4