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

• ChemBase编号: 373155
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(nn(c1=O)Cc1nc(on1)C1CC1)C1CCNCC1)c1ccccc1
• Canonical SMILES: O=c1n(Cc2noc(n2)C2CC2)nc(n1c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C19H22N6O2/c26-19-24(12-16-21-18(27-23-16)14-6-7-14)22-17(13-8-10-20-11-9-13)25(19)15-4-2-1-3-5-15/h1-5,13-14,20H,6-12H2
• InChIKey: KGOOHZAAKUMSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-piperidin-4-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12691051
• LogD (pH = 7.4): 0.62304175
• Log P: 3.2157485
• 摩尔折射率: 99.7475 cm^3
• 极化性: 37.639378 Å^3
• 极化表面积: 86.86 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: 6
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.85
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 5