3-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase编号: 833558
• 分子式: C13H21N3O4
• 平均质量: 283.32354
• 单一同位素质量: 283.15320617
• SMILES: c1(cn(nc1)CCC(=O)O)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1cnn(c1)CCC(=O)O)CC1COCCO1
• InChI: InChI=1S/C13H21N3O4/c1-15(9-12-10-19-4-5-20-12)7-11-6-14-16(8-11)3-2-13(17)18/h6,8,12H,2-5,7,9-10H2,1H3,(H,17,18)
• InChIKey: KZSPLTUCYOCDCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC传统名: 3-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}pyrazol-1-yl)propanoic acid
• 别名: 3-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-1H-pyrazol-1-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8277626
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8523595
• LogD (pH = 7.4): -3.014383
• Log P: -2.853283
• 摩尔折射率: 84.0763 cm^3
• 极化性: 28.318762 Å^3
• 极化表面积: 76.82 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: 6
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.9
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7