N-methyl-3-[N-methyl-1-(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]butanamide

• ChemBase编号: 848410
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(C(=O)N(C(CC(=O)NC)C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(C(CC(=O)NC)C)C)C
• InChI: InChI=1S/C14H24N4O2/c1-6-7-18-9-12(11(3)16-18)14(20)17(5)10(2)8-13(19)15-4/h9-10H,6-8H2,1-5H3,(H,15,19)
• InChIKey: LFJSSMUIAIRKJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[N-methyl-1-(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]butanamide
• IUPAC传统名: N-methyl-3-[N-methyl-1-(3-methyl-1-propylpyrazol-4-yl)formamido]butanamide
• 别名: N,3-dimethyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.466744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25796938
• LogD (pH = 7.4): 0.25810164
• Log P: 0.25810334
• 摩尔折射率: 89.619 cm^3
• 极化性: 29.46717 Å^3
• 极化表面积: 67.23 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: 1
• Log P: -0.28
• LOG S: -2.32
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6