5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]pyridine

• ChemBase编号: 462175
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(noc1c1cnc(N2CCC(Cn3nccc3)CC2)cc1)C1CC1
• Canonical SMILES: c1cnn(c1)CC1CCN(CC1)c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C19H22N6O/c1-8-21-25(9-1)13-14-6-10-24(11-7-14)17-5-4-16(12-20-17)19-22-18(23-26-19)15-2-3-15/h1,4-5,8-9,12,14-15H,2-3,6-7,10-11,13H2
• InChIKey: RHNMGASDFJKVMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]pyridine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyridine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1815624
• LogD (pH = 7.4): 3.2650428
• Log P: 3.266223
• 摩尔折射率: 121.6269 cm^3
• 极化性: 37.323338 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 2.41
• LOG S: -5.5
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5