N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1H-pyrazol-3-yl)pyridine-3-carboxamide

• ChemBase编号: 823198
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(n[nH]cc1)c1ncc(C(=O)NCCC2Oc3c(OC2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1cc[nH]n1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H18N4O3/c24-19(13-5-6-15(21-11-13)16-8-10-22-23-16)20-9-7-14-12-25-17-3-1-2-4-18(17)26-14/h1-6,8,10-11,14H,7,9,12H2,(H,20,24)(H,22,23)
• InChIKey: HFJHKSIIQHDZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1H-pyrazol-3-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1H-pyrazol-3-yl)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1H-pyrazol-3-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.49293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9875603
• LogD (pH = 7.4): 1.9875793
• Log P: 1.98758
• 摩尔折射率: 95.5378 cm^3
• 极化性: 37.616116 Å^3
• 极化表面积: 89.13 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: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.43
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5