3-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 690679
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(C(=O)N2CC(c3n(c(=O)[nH]n3)c3ccccc3)CCC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-19(16-17(13-8-9-13)28-12-21-16)24-10-4-5-14(11-24)18-22-23-20(27)25(18)15-6-2-1-3-7-15/h1-3,6-7,12-14H,4-5,8-11H2,(H,23,27)
• InChIKey: VUIYQVHWGFMIPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]piperidin-3-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.253828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9963797
• LogD (pH = 7.4): 1.9908689
• Log P: 1.9964505
• 摩尔折射率: 101.0344 cm^3
• 极化性: 38.018044 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -3.0
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 4