N-cyclopropyl-1-{2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 712471
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: c1(C(=O)N2C(CCn3nnc(c3)C(=O)NC3CC3)CCCC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C24H28N6O3/c1-16-21(22(27-33-16)17-7-3-2-4-8-17)24(32)30-13-6-5-9-19(30)12-14-29-15-20(26-28-29)23(31)25-18-10-11-18/h2-4,7-8,15,18-19H,5-6,9-14H2,1H3,(H,25,31)
• InChIKey: JYPQBQOQLXEMEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-2-yl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-(2-{1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-2-piperidinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6129487
• LogD (pH = 7.4): 2.612936
• Log P: 2.6129498
• 摩尔折射率: 135.127 cm^3
• 极化性: 47.212704 Å^3
• 极化表面积: 106.15 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: 2.03
• LOG S: -6.14
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 7