N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 771199
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(NC(=O)c2c3c(nc(c2)C2CC2)onc3C)c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1cc(nc2c1c(C)no2)C1CC1)C
• InChI: InChI=1S/C19H23N5O2/c1-4-5-8-24-17(11(2)10-20-24)22-18(25)14-9-15(13-6-7-13)21-19-16(14)12(3)23-26-19/h9-10,13H,4-8H2,1-3H3,(H,22,25)
• InChIKey: LDEQDOKLEALUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-6-cyclopropyl-3-methylisoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.325604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9952872
• LogD (pH = 7.4): 2.9953458
• Log P: 2.9953516
• 摩尔折射率: 110.8106 cm^3
• 极化性: 37.246014 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.96
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6