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

• ChemBase编号: 635407
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(cn(nc1)C)c1ncc(C(=O)NCCC2Oc3c(OC2)cccc3)cc1
• Canonical SMILES: Cn1ncc(c1)c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H20N4O3/c1-24-12-15(11-23-24)17-7-6-14(10-22-17)20(25)21-9-8-16-13-26-18-4-2-3-5-19(18)27-16/h2-7,10-12,16H,8-9,13H2,1H3,(H,21,25)
• InChIKey: ABTRZYAKQBXWMR-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-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1-methyl-1H-pyrazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.827295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7251314
• LogD (pH = 7.4): 1.7254021
• Log P: 1.7254057
• 摩尔折射率: 111.1258 cm^3
• 极化性: 39.373917 Å^3
• 极化表面积: 78.27 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: 1
• Log P: 1.86
• LOG S: -3.44
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5