4-methoxy-N-{1-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 329853
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(n2c(NC(=O)c3ccc(cc3)OC)ccn2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C23H27N5O4/c1-3-4-19-15-20(26-32-19)23(30)27-13-10-17(11-14-27)28-21(9-12-24-28)25-22(29)16-5-7-18(31-2)8-6-16/h5-9,12,15,17H,3-4,10-11,13-14H2,1-2H3,(H,25,29)
• InChIKey: BIAMTCSZTSZJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{1-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 4-methoxy-N-{2-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 4-methoxy-N-(1-{1-[(5-propyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.8144455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4494631
• LogD (pH = 7.4): 2.4495323
• Log P: 2.4495335
• 摩尔折射率: 131.9489 cm^3
• 极化性: 44.664967 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.57
• LOG S: -6.06
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 4