N-methyl-3-{N-methyl-1-[5-(phenoxymethyl)-1H-pyrazol-3-yl]formamido}butanamide

• ChemBase编号: 630903
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(C(=O)N(C(CC(=O)NC)C)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1cc([nH]n1)COc1ccccc1)C)C
• InChI: InChI=1S/C17H22N4O3/c1-12(9-16(22)18-2)21(3)17(23)15-10-13(19-20-15)11-24-14-7-5-4-6-8-14/h4-8,10,12H,9,11H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: SKURFWOCXWVGFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{N-methyl-1-[5-(phenoxymethyl)-1H-pyrazol-3-yl]formamido}butanamide
• IUPAC传统名: N-methyl-3-{N-methyl-1-[5-(phenoxymethyl)-1H-pyrazol-3-yl]formamido}butanamide
• 别名: N-methyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.083922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99636775
• LogD (pH = 7.4): 0.9955037
• Log P: 0.99638003
• 摩尔折射率: 91.1202 cm^3
• 极化性: 34.37221 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.31
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7