N-{[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase编号: 538117
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(C(=O)N2CC(CNC(=O)c3n[nH]c4c3cccc4)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC(C1)CNC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H23N5O3/c1-2-16-18(22-12-28-16)20(27)25-9-5-6-13(11-25)10-21-19(26)17-14-7-3-4-8-15(14)23-24-17/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,21,26)(H,23,24)
• InChIKey: DJZATCYBGFJTIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• 别名: N-({1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.228328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4162527
• LogD (pH = 7.4): 1.4100888
• Log P: 1.4163321
• 摩尔折射率: 104.7993 cm^3
• 极化性: 39.847248 Å^3
• 极化表面积: 104.12 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: 0.1
• LOG S: -3.38
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 5