N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 817870
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)C(n1cccn1)CC)C
• InChI: InChI=1S/C14H21N5O2/c1-4-13(19-7-5-6-15-19)14(20)18(2)9-11-8-12(10-21-3)17-16-11/h5-8,13H,4,9-10H2,1-3H3,(H,16,17)
• InChIKey: UVHRIZCJARKVNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(pyrazol-1-yl)butanamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 11.776036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5165496
• LogD (pH = 7.4): 0.51667255
• Log P: 0.5166922
• 摩尔折射率: 90.9019 cm^3
• 极化性: 30.19578 Å^3
• 极化表面积: 76.04 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: 1
• Log P: -0.07
• LOG S: -2.58
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7