N-cyclopropyl-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]acetamide

• ChemBase编号: 547501
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCC(=O)NC1CC1
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)NCC(=O)NC1CC1
• InChI: InChI=1S/C13H20N4O2/c1-3-6-17-8-11(9(2)16-17)13(19)14-7-12(18)15-10-4-5-10/h8,10H,3-7H2,1-2H3,(H,14,19)(H,15,18)
• InChIKey: CCTMMMLKBYJRCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]acetamide
• IUPAC传统名: N-cyclopropyl-2-[(3-methyl-1-propylpyrazol-4-yl)formamido]acetamide
• 别名: N-[2-(cyclopropylamino)-2-oxoethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.417332
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.15373129
• LogD (pH = 7.4): -0.15359803
• Log P: -0.15359595
• 摩尔折射率: 82.8153 cm^3
• 极化性: 26.918257 Å^3
• 极化表面积: 76.02 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: 0.31
• LOG S: -2.7
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6