4-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 634584
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(c(c[nH]n1)CN(CC1Oc2c(OC1)cccc2)C)C(=O)O
• Canonical SMILES: CN(Cc1c[nH]nc1C(=O)O)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C15H17N3O4/c1-18(7-10-6-16-17-14(10)15(19)20)8-11-9-21-12-4-2-3-5-13(12)22-11/h2-6,11H,7-9H2,1H3,(H,16,17)(H,19,20)
• InChIKey: NYSAJSZSASDUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9007106
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0892626
• LogD (pH = 7.4): -1.2704042
• Log P: -1.0890313
• 摩尔折射率: 79.8889 cm^3
• 极化性: 30.476748 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.41
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 5