2-(carbamoylamino)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide

• ChemBase编号: 716427
• 分子式: C11H19N5O2
• 平均质量: 253.30086
• 单一同位素质量: 253.15387487
• SMILES: c1(C(N(C(=O)CNC(=O)N)C)C)c([nH]nc1C)C
• Canonical SMILES: NC(=O)NCC(=O)N(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C11H19N5O2/c1-6-10(7(2)15-14-6)8(3)16(4)9(17)5-13-11(12)18/h8H,5H2,1-4H3,(H,14,15)(H3,12,13,18)
• InChIKey: IWYMIXHMFQMMCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 14.607225
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.2483113
• LogD (pH = 7.4): -1.2456356
• Log P: -1.2456013
• 摩尔折射率: 68.1995 cm^3
• 极化性: 25.328945 Å^3
• 极化表面积: 104.11 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: 3
• 质子供体: 3
• Log P: -0.81
• LOG S: -1.67
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4